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ENAMINE-ZINC02638189

 MMsINC code: MMs01267078
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(Nc1ccccc1C#N)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H24N4O/c26-19-22-13-7-8-14-23(22)27-25(30)29-17-15-28(16-18-29)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24H,15-18H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -5.25566  SlogP: 4.59288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659704  Sterimol/B1: 2.29848  Sterimol/B2: 3.96164  Sterimol/B3: 4.04669
  Sterimol/B4: 9.30653  Sterimol/L: 17.6325 
 
 Surface and Volume Properties
  Accessible surface: 681.424  Positive charged surface: 416.086  Negative charged surface: 265.338  Volume: 395.375
  Hydrophobic surface: 581.404  Hydrophilic surface: 100.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01267079
ENAMINE-ZINC02638189