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COMGENEX-ZINC04977238

 MMsINC code: MMs01172066
Type: Neutral
Formula: C21H26N4O
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(NCCN(C)C)C
InChI:   InChI=1/C21H26N4O/c1-16(22-13-14-24(2)3)20-23-19-12-8-7-11-18(19)21(26)25(20)15-17-9-5-4-6-10-17/h4-12,16,22H,13-15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -3.8454  SlogP: 3.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116766  Sterimol/B1: 2.02318  Sterimol/B2: 6.02389  Sterimol/B3: 6.60154
  Sterimol/B4: 6.85898  Sterimol/L: 15.7367 
 
 Surface and Volume Properties
  Accessible surface: 626.964  Positive charged surface: 444.212  Negative charged surface: 182.752  Volume: 362.5
  Hydrophobic surface: 557.349  Hydrophilic surface: 69.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01172067
COMGENEX-ZINC04977238