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ENAMINE-ZINC04600951

 MMsINC code: MMs01550243
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC1(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H29N3O3/c1-18-10-8-9-15-21(18)26-22(29)17-28-23(30)25(27-24(28)31,20-13-6-3-7-14-20)16-19-11-4-2-5-12-19/h2-7,11-14,18,21H,8-10,15-17H2,1H3,(H,26,29)(H,27,31)/t18-,21+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.47724  SlogP: 3.68277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134099  Sterimol/B1: 2.45092  Sterimol/B2: 4.20521  Sterimol/B3: 6.46151
  Sterimol/B4: 6.77645  Sterimol/L: 16.7222 
 
 Surface and Volume Properties
  Accessible surface: 653.498  Positive charged surface: 416.955  Negative charged surface: 236.543  Volume: 411.125
  Hydrophobic surface: 552.025  Hydrophilic surface: 101.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.