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NCID-ZINC05386177

 MMsINC code: MMs02457594
Type: Neutral
Formula: C24H33N7O7
SMILES:   O=C1NC(=NC=2NCC(N(C1=2)CCCCCO)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C
(O)=O)N
InChI:   InChI=1/C24H33N7O7/c25-24-29-20-19(22(36)30-24)31(10-2-1-3-11-32)16(13-27-20)12-26-15-6-4-14(5-7-15)21(35)28-17(23(37)38)8-9-18(33)34/h4-7,16-17,26,32H,1-3,8-13H2,(H,28,35)(H,33,34)(H,37,38)(H4,25,27,29,30,36)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.57 g/mol  logS: -3.06286  SlogP: -0.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628981  Sterimol/B1: 2.83233  Sterimol/B2: 3.02023  Sterimol/B3: 6.22015
  Sterimol/B4: 9.93884  Sterimol/L: 22.4288 
 
 Surface and Volume Properties
  Accessible surface: 865.611  Positive charged surface: 604.538  Negative charged surface: 261.072  Volume: 479
  Hydrophobic surface: 396.445  Hydrophilic surface: 469.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02457595
NCID-ZINC05386177