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ENAMINE-ZINC05703743

 MMsINC code: MMs01636186
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N1CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29N3O2/c31-26(24-14-8-3-9-15-24)28-25(20-22-10-4-1-5-11-22)27(32)30-18-16-29(17-19-30)21-23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,28,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.24159  SlogP: 3.63847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889804  Sterimol/B1: 2.34325  Sterimol/B2: 3.69267  Sterimol/B3: 4.8396
  Sterimol/B4: 8.95392  Sterimol/L: 19.2518 
 
 Surface and Volume Properties
  Accessible surface: 723.948  Positive charged surface: 457.406  Negative charged surface: 266.542  Volume: 432.125
  Hydrophobic surface: 670.017  Hydrophilic surface: 53.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01636187
ENAMINE-ZINC05703743