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ENAMINE-ZINC03452959

 MMsINC code: MMs01451901
Type: Neutral
Formula: C24H33N4O3+
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C[NH+](C(C(=O)N(Cc2ccccc2)C)C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-19(24(30)27(3)17-20-7-5-4-6-8-20)26(2)18-23(29)25-21-9-11-22(12-10-21)28-13-15-31-16-14-28/h4-12,19H,13-18H2,1-3H3,(H,25,29)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -3.84105  SlogP: 1.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362455  Sterimol/B1: 2.42737  Sterimol/B2: 2.72281  Sterimol/B3: 5.32362
  Sterimol/B4: 6.09211  Sterimol/L: 23.6119 
 
 Surface and Volume Properties
  Accessible surface: 749.238  Positive charged surface: 554.797  Negative charged surface: 194.441  Volume: 440.375
  Hydrophobic surface: 618.125  Hydrophilic surface: 131.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01451902
ENAMINE-ZINC03452959