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NCID-ZINC05385739

 MMsINC code: MMs02457461
Type: Neutral
Formula: C26H31N5O6
SMILES:   O=C1N=C(Nc2c1cc(cc2)CN(C)c1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)
=O)N
InChI:   InChI=1/C26H31N5O6/c1-4-36-22(32)13-12-21(25(35)37-5-2)28-23(33)17-7-9-18(10-8-17)31(3)15-16-6-11-20-19(14-16)24(34)30-26(27)29-20/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,28,33)(H3,27,29,30,34)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.563 g/mol  logS: -5.53455  SlogP: 2.4746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0393937  Sterimol/B1: 2.43701  Sterimol/B2: 3.3718  Sterimol/B3: 4.05687
  Sterimol/B4: 13.2918  Sterimol/L: 19.8525 
 
 Surface and Volume Properties
  Accessible surface: 861.203  Positive charged surface: 588.002  Negative charged surface: 273.201  Volume: 479.5
  Hydrophobic surface: 540.445  Hydrophilic surface: 320.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.