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ANALYTICONDISCOVERY-ZINC05414895

 MMsINC code: MMs00037076
Type: Neutral
Formula: C25H31N3O4
SMILES:   O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)Nc2ccccc2)ccc1)CC
InChI:   InChI=1/C25H31N3O4/c1-3-18-17-28(14-13-19(18)16-23(29)26-21-10-6-5-7-11-21)25(31)27-22-12-8-9-20(15-22)24(30)32-4-2/h5-12,15,18-19H,3-4,13-14,16-17H2,1-2H3,(H,26,29)(H,27,31)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.54 g/mol  logS: -5.25519  SlogP: 4.7721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358283  Sterimol/B1: 2.23559  Sterimol/B2: 3.07704  Sterimol/B3: 4.96265
  Sterimol/B4: 10.3242  Sterimol/L: 22.3932 
 
 Surface and Volume Properties
  Accessible surface: 764.109  Positive charged surface: 512.111  Negative charged surface: 251.998  Volume: 432.75
  Hydrophobic surface: 621.594  Hydrophilic surface: 142.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.