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ENAMINE-ZINC06847028

 MMsINC code: MMs01704095
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(N1CCN(CC1)C(C(=O)NC(CCc1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C24H31N3O2/c1-19(13-14-21-9-5-3-6-10-21)25-23(28)20(2)26-15-17-27(18-16-26)24(29)22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3,(H,25,28)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.32988  SlogP: 2.97037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046024  Sterimol/B1: 2.38863  Sterimol/B2: 2.68271  Sterimol/B3: 4.8444
  Sterimol/B4: 7.43514  Sterimol/L: 21.6211 
 
 Surface and Volume Properties
  Accessible surface: 711.073  Positive charged surface: 460.354  Negative charged surface: 250.719  Volume: 404.875
  Hydrophobic surface: 612.833  Hydrophilic surface: 98.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01704096
ENAMINE-ZINC06847028