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PUBCHEM-ZINC01419675

 MMsINC code: MMs02804354
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(N(Cc1cccnc1)C(C(=O)Nc1ccc(N(C)C)cc1)C)Cc1ccccc1
InChI:   InChI=1/C25H28N4O2/c1-19(25(31)27-22-11-13-23(14-12-22)28(2)3)29(18-21-10-7-15-26-17-21)24(30)16-20-8-5-4-6-9-20/h4-15,17,19H,16,18H2,1-3H3,(H,27,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.2473  SlogP: 4.01247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059739  Sterimol/B1: 2.36086  Sterimol/B2: 4.30858  Sterimol/B3: 5.11059
  Sterimol/B4: 9.23877  Sterimol/L: 18.7727 
 
 Surface and Volume Properties
  Accessible surface: 717.028  Positive charged surface: 487.96  Negative charged surface: 229.068  Volume: 417
  Hydrophobic surface: 632.125  Hydrophilic surface: 84.903
 
 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: no related molecules available.