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CHEMDIV-ZINC06725053

 MMsINC code: MMs01002140
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C25H30N4O2/c1-4-28-11-13-29(14-12-28)24-15-19(3)22-16-20(7-10-23(22)27-24)26-25(30)17-31-21-8-5-18(2)6-9-21/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.55629  SlogP: 2.59394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220226  Sterimol/B1: 2.12451  Sterimol/B2: 3.56628  Sterimol/B3: 5.52369
  Sterimol/B4: 6.21579  Sterimol/L: 24.9116 
 
 Surface and Volume Properties
  Accessible surface: 764.265  Positive charged surface: 539.961  Negative charged surface: 219.878  Volume: 431
  Hydrophobic surface: 632.656  Hydrophilic surface: 131.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01002139
CHEMDIV-ZINC06725053