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IFLAB-ZINC04330499

 MMsINC code: MMs02042391
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O=C(Nc1ccc(cc1)C)C(=O)NCC([NH+]1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N4O2/c1-17-6-10-19(11-7-17)25-23(29)22(28)24-16-21(27-14-4-5-15-27)18-8-12-20(13-9-18)26(2)3/h6-13,21H,4-5,14-16H2,1-3H3,(H,24,28)(H,25,29)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.35465  SlogP: 1.63122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735073  Sterimol/B1: 3.32549  Sterimol/B2: 4.24263  Sterimol/B3: 4.50073
  Sterimol/B4: 8.29736  Sterimol/L: 19.5417 
 
 Surface and Volume Properties
  Accessible surface: 724.753  Positive charged surface: 546.441  Negative charged surface: 178.312  Volume: 411.875
  Hydrophobic surface: 626.083  Hydrophilic surface: 98.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02042390
IFLAB-ZINC04330499