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ENAMINE-ZINC03345375

 MMsINC code: MMs01385932
Type: Ionized
Formula: C24H27N4O2+
SMILES:   O(C)c1cc(NC(=O)C([NH+]2CCN(CC2)c2ncccc2)c2ccccc2)ccc1
InChI:   InChI=1/C24H26N4O2/c1-30-21-11-7-10-20(18-21)26-24(29)23(19-8-3-2-4-9-19)28-16-14-27(15-17-28)22-12-5-6-13-25-22/h2-13,18,23H,14-17H2,1H3,(H,26,29)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -4.20246  SlogP: 2.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762654  Sterimol/B1: 2.60826  Sterimol/B2: 3.65344  Sterimol/B3: 5.53047
  Sterimol/B4: 9.69582  Sterimol/L: 19.9054 
 
 Surface and Volume Properties
  Accessible surface: 718.013  Positive charged surface: 504.046  Negative charged surface: 213.967  Volume: 409.25
  Hydrophobic surface: 652.074  Hydrophilic surface: 65.939
 
 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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Parent related molecule:


MMs01385931
ENAMINE-ZINC03345375