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COMGENEX-ZINC06688944

 MMsINC code: MMs01184012
Type: Neutral
Formula: C19H28N4O2
SMILES:   O(CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)NCCC)C
InChI:   InChI=1/C19H28N4O2/c1-4-9-21-19(24)23(12-13-25-3)15-18-20-10-11-22(18)14-17-7-5-16(2)6-8-17/h5-8,10-11H,4,9,12-15H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -2.50973  SlogP: 3.34062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686775  Sterimol/B1: 3.15371  Sterimol/B2: 4.38548  Sterimol/B3: 5.8245
  Sterimol/B4: 6.59469  Sterimol/L: 18.5986 
 
 Surface and Volume Properties
  Accessible surface: 655.001  Positive charged surface: 494.051  Negative charged surface: 160.95  Volume: 356.5
  Hydrophobic surface: 563.069  Hydrophilic surface: 91.932
 
 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: no related molecules available.