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CHEMDIV-ZINC05043673

 MMsINC code: MMs00982838
Type: Ionized
Formula: C25H36N3O2+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NC2CCCCC2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C25H35N3O2/c1-3-19-9-11-21(12-10-19)25-27-23(18(2)30-25)17-28-15-13-20(14-16-28)24(29)26-22-7-5-4-6-8-22/h9-12,20,22H,3-8,13-17H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -6.14015  SlogP: 3.72259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360511  Sterimol/B1: 2.35263  Sterimol/B2: 3.09367  Sterimol/B3: 4.19286
  Sterimol/B4: 11.0992  Sterimol/L: 20.4932 
 
 Surface and Volume Properties
  Accessible surface: 773.308  Positive charged surface: 583.411  Negative charged surface: 189.897  Volume: 433.125
  Hydrophobic surface: 676.207  Hydrophilic surface: 97.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00982837
CHEMDIV-ZINC05043673