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COMGENEX-ZINC06723857

 MMsINC code: MMs01194600
Type: Neutral
Formula: C17H23N3O2
SMILES:   O(CCN(Cc1nccn1Cc1ccccc1C)C(=O)C)C
InChI:   InChI=1/C17H23N3O2/c1-14-6-4-5-7-16(14)12-20-9-8-18-17(20)13-19(15(2)21)10-11-22-3/h4-9H,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.14689  SlogP: 2.76752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247188  Sterimol/B1: 2.61378  Sterimol/B2: 4.64739  Sterimol/B3: 4.6587
  Sterimol/B4: 6.73552  Sterimol/L: 13.2174 
 
 Surface and Volume Properties
  Accessible surface: 532.61  Positive charged surface: 387.134  Negative charged surface: 145.476  Volume: 308.5
  Hydrophobic surface: 474.809  Hydrophilic surface: 57.801
 
 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.