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ENAMINE-ZINC03414387

 MMsINC code: MMs01428022
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCC1)CNC(=O)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C25H30N4O2/c1-18-16-19(2)29(27-18)22-10-6-21(7-11-22)25(30)26-17-24(28-14-4-5-15-28)20-8-12-23(31-3)13-9-20/h6-13,16,24H,4-5,14-15,17H2,1-3H3,(H,26,30)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.55586  SlogP: 2.74304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440248  Sterimol/B1: 2.37009  Sterimol/B2: 2.81557  Sterimol/B3: 4.43519
  Sterimol/B4: 8.33375  Sterimol/L: 22.4922 
 
 Surface and Volume Properties
  Accessible surface: 748.467  Positive charged surface: 525.014  Negative charged surface: 223.452  Volume: 429.25
  Hydrophobic surface: 685.537  Hydrophilic surface: 62.93
 
 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:


MMs01428021
ENAMINE-ZINC03414387