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COMGENEX-ZINC06690455

 MMsINC code: MMs01185847
Type: Neutral
Formula: C17H23N3O2
SMILES:   O(CCN(Cc1nccn1Cc1ccccc1)C(=O)CC)C
InChI:   InChI=1/C17H23N3O2/c1-3-17(21)20(11-12-22-2)14-16-18-9-10-19(16)13-15-7-5-4-6-8-15/h4-10H,3,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -1.87474  SlogP: 2.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178233  Sterimol/B1: 2.49717  Sterimol/B2: 4.58155  Sterimol/B3: 5.08902
  Sterimol/B4: 7.92524  Sterimol/L: 14.3097 
 
 Surface and Volume Properties
  Accessible surface: 556.234  Positive charged surface: 413.765  Negative charged surface: 142.469  Volume: 311.75
  Hydrophobic surface: 476.82  Hydrophilic surface: 79.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.