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COMGENEX-ZINC06688710

 MMsINC code: MMs01183701
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1CCCC1C(=O)N(Cc1cc(ccc1)-c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C23H25N3O2/c1-25-13-12-24-22(25)17-26(23(27)21-11-6-14-28-21)16-18-7-5-10-20(15-18)19-8-3-2-4-9-19/h2-5,7-10,12-13,15,21H,6,11,14,16-17H2,1H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.64437  SlogP: 4.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141583  Sterimol/B1: 3.38813  Sterimol/B2: 5.08914  Sterimol/B3: 5.31233
  Sterimol/B4: 7.07071  Sterimol/L: 15.5061 
 
 Surface and Volume Properties
  Accessible surface: 636.484  Positive charged surface: 414.388  Negative charged surface: 212.41  Volume: 378
  Hydrophobic surface: 556.524  Hydrophilic surface: 79.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.