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CHEMDIV-ZINC05056138

 MMsINC code: MMs00984541
Type: Ionized
Formula: C25H36N3O2+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NC2CCCCC2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C25H35N3O2/c1-3-19-11-13-20(14-12-19)25-27-23(18(2)30-25)17-28-15-7-8-21(16-28)24(29)26-22-9-5-4-6-10-22/h11-14,21-22H,3-10,15-17H2,1-2H3,(H,26,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0242 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: 0.0485872  Sterimol/B1: 2.38652  Sterimol/B2: 3.90271  Sterimol/B3: 4.6964
  Sterimol/B4: 10.7158  Sterimol/L: 20.5224 
 
 Surface and Volume Properties
  Accessible surface: 771.295  Positive charged surface: 578.306  Negative charged surface: 192.989  Volume: 433.375
  Hydrophobic surface: 684.979  Hydrophilic surface: 86.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00984540
CHEMDIV-ZINC05056138