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IFLAB-ZINC04062336

 MMsINC code: MMs02011148
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C)c1ccc(N2CCN(CC2)CCCNC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C24H28N4O3/c1-31-19-9-7-18(8-10-19)28-15-13-27(14-16-28)12-4-11-25-24(30)23(29)21-17-26-22-6-3-2-5-20(21)22/h2-3,5-10,17,26H,4,11-16H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.17289  SlogP: 2.6877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181152  Sterimol/B1: 2.39402  Sterimol/B2: 3.74019  Sterimol/B3: 4.82398
  Sterimol/B4: 5.80674  Sterimol/L: 25.6249 
 
 Surface and Volume Properties
  Accessible surface: 746.886  Positive charged surface: 518.483  Negative charged surface: 222.997  Volume: 412.125
  Hydrophobic surface: 599.951  Hydrophilic surface: 146.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02011149
IFLAB-ZINC04062336