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COMGENEX-ZINC06688340

 MMsINC code: MMs01183283
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(N(CC1CCC=CC1)CCc1c2c([nH]c1)cccc2)c1nn(C)c(c1)C
InChI:   InChI=1/C23H28N4O/c1-17-14-22(25-26(17)2)23(28)27(16-18-8-4-3-5-9-18)13-12-19-15-24-21-11-7-6-10-20(19)21/h3-4,6-7,10-11,14-15,18,24H,5,8-9,12-13,16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -3.3507  SlogP: 4.61019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771639  Sterimol/B1: 2.46032  Sterimol/B2: 3.54989  Sterimol/B3: 4.01696
  Sterimol/B4: 10.1081  Sterimol/L: 16.636 
 
 Surface and Volume Properties
  Accessible surface: 659.193  Positive charged surface: 439.684  Negative charged surface: 214.699  Volume: 387.125
  Hydrophobic surface: 544.592  Hydrophilic surface: 114.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.