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CHEMDIV-ZINC04910455

 MMsINC code: MMs00964344
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C25H30N4O2/c1-2-19-8-10-20(11-9-19)27-24-18-22(21-6-3-4-7-23(21)28-24)25(30)26-12-5-13-29-14-16-31-17-15-29/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,30)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.40702  SlogP: 2.57577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409138  Sterimol/B1: 2.3638  Sterimol/B2: 2.4095  Sterimol/B3: 5.07012
  Sterimol/B4: 11.0158  Sterimol/L: 20.8429 
 
 Surface and Volume Properties
  Accessible surface: 775.083  Positive charged surface: 555.754  Negative charged surface: 215.511  Volume: 430.75
  Hydrophobic surface: 638.865  Hydrophilic surface: 136.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00964343
CHEMDIV-ZINC04910455