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COMGENEX-ZINC06688713

 MMsINC code: MMs01183704
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1CCCC1C(=O)N(Cc1ccccc1-c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C23H25N3O2/c1-25-14-13-24-22(25)17-26(23(27)21-12-7-15-28-21)16-19-10-5-6-11-20(19)18-8-3-2-4-9-18/h2-6,8-11,13-14,21H,7,12,15-17H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=101.463 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: 0.195601  Sterimol/B1: 2.13091  Sterimol/B2: 4.09487  Sterimol/B3: 6.87422
  Sterimol/B4: 7.84697  Sterimol/L: 14.9918 
 
 Surface and Volume Properties
  Accessible surface: 611.147  Positive charged surface: 427.625  Negative charged surface: 181.838  Volume: 377
  Hydrophobic surface: 544.574  Hydrophilic surface: 66.573
 
 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.