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ENAMINE-ZINC06603596

 MMsINC code: MMs01684362
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C23H25N3O3/c1-2-23(17-11-4-3-5-12-17)21(28)26(22(29)25-23)15-20(27)24-19-14-8-10-16-9-6-7-13-18(16)19/h3-7,9,11-13,19H,2,8,10,14-15H2,1H3,(H,24,27)(H,25,29)/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.1727  SlogP: 3.44447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11163  Sterimol/B1: 2.35273  Sterimol/B2: 2.52508  Sterimol/B3: 5.90721
  Sterimol/B4: 8.33618  Sterimol/L: 15.2475 
 
 Surface and Volume Properties
  Accessible surface: 638.844  Positive charged surface: 397.731  Negative charged surface: 241.113  Volume: 376.75
  Hydrophobic surface: 515.526  Hydrophilic surface: 123.318
 
 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.