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COMGENEX-ZINC06834261

 MMsINC code: MMs01213407
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C(NC(CC)C)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H27N3O3/c1-4-15(3)25-22(27)13-20(17-9-6-10-18(12-17)26(28)29)21-14-24-23-16(5-2)8-7-11-19(21)23/h6-12,14-15,20,24H,4-5,13H2,1-3H3,(H,25,27)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.72887  SlogP: 5.07517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158444  Sterimol/B1: 2.80373  Sterimol/B2: 3.32508  Sterimol/B3: 6.19715
  Sterimol/B4: 9.64507  Sterimol/L: 16.6381 
 
 Surface and Volume Properties
  Accessible surface: 689.569  Positive charged surface: 403.46  Negative charged surface: 282.118  Volume: 390
  Hydrophobic surface: 488.68  Hydrophilic surface: 200.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.