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COMGENEX-ZINC06690509

 MMsINC code: MMs01185926
Type: Neutral
Formula: C18H25N3O2
SMILES:   O(CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)C)C
InChI:   InChI=1/C18H25N3O2/c1-14-5-6-15(2)17(11-14)12-21-8-7-19-18(21)13-20(16(3)22)9-10-23-4/h5-8,11H,9-10,12-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.62081  SlogP: 3.07594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233262  Sterimol/B1: 2.09765  Sterimol/B2: 3.61285  Sterimol/B3: 5.51757
  Sterimol/B4: 7.6508  Sterimol/L: 13.765 
 
 Surface and Volume Properties
  Accessible surface: 556.775  Positive charged surface: 411.882  Negative charged surface: 144.893  Volume: 327.125
  Hydrophobic surface: 500.319  Hydrophilic surface: 56.456
 
 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.