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ASINEX-ZINC04455733

 MMsINC code: MMs00338620
Type: Neutral
Formula: C23H34N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)C)cc1NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H34N4O2/c1-16(23-13-17-9-18(14-23)11-19(10-17)15-23)24-21-12-20(3-4-22(21)27(28)29)26-7-5-25(2)6-8-26/h3-4,12,16-19,24H,5-11,13-15H2,1-2H3/t16-,17-,18+,19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -5.99064  SlogP: 4.3634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784619  Sterimol/B1: 1.969  Sterimol/B2: 4.68335  Sterimol/B3: 6.61134
  Sterimol/B4: 6.72792  Sterimol/L: 17.4072 
 
 Surface and Volume Properties
  Accessible surface: 649.973  Positive charged surface: 486.29  Negative charged surface: 163.683  Volume: 395
  Hydrophobic surface: 548.058  Hydrophilic surface: 101.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00338621
ASINEX-ZINC04455733