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ENAMINE-ZINC03425457

 MMsINC code: MMs01434148
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)c1ccccc1C(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C27H29N3O2/c1-28(20-22-10-4-2-5-11-22)26(31)24-14-8-9-15-25(24)27(32)30-18-16-29(17-19-30)21-23-12-6-3-7-13-23/h2-15H,16-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.04769  SlogP: 4.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208505  Sterimol/B1: 2.73285  Sterimol/B2: 6.33029  Sterimol/B3: 6.9167
  Sterimol/B4: 7.43698  Sterimol/L: 15.8141 
 
 Surface and Volume Properties
  Accessible surface: 685.759  Positive charged surface: 461.884  Negative charged surface: 223.875  Volume: 432.875
  Hydrophobic surface: 630.308  Hydrophilic surface: 55.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01434149
ENAMINE-ZINC03425457