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COMGENEX-ZINC06696555

 MMsINC code: MMs01188331
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)C(C)C)NCCC
InChI:   InChI=1/C19H28N4O/c1-5-9-21-19(24)23(15(2)3)14-18-20-10-11-22(18)13-17-8-6-7-16(4)12-17/h6-8,10-12,15H,5,9,13-14H2,1-4H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -3.02151  SlogP: 4.10262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244319  Sterimol/B1: 2.55649  Sterimol/B2: 4.68353  Sterimol/B3: 5.56922
  Sterimol/B4: 8.06657  Sterimol/L: 15.2782 
 
 Surface and Volume Properties
  Accessible surface: 614.814  Positive charged surface: 427.578  Negative charged surface: 187.235  Volume: 348.625
  Hydrophobic surface: 502.895  Hydrophilic surface: 111.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.