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CHEMDIV-ZINC03056210

 MMsINC code: MMs00908845
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O2/c1-18-8-9-20(16-19(18)2)27-24-17-22(21-6-3-4-7-23(21)28-24)25(30)26-10-5-11-29-12-14-31-15-13-29/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(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)=90.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.36572  SlogP: 2.63024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387827  Sterimol/B1: 2.86202  Sterimol/B2: 3.84569  Sterimol/B3: 4.86037
  Sterimol/B4: 9.93004  Sterimol/L: 20.5076 
 
 Surface and Volume Properties
  Accessible surface: 762.387  Positive charged surface: 535.731  Negative charged surface: 222.896  Volume: 432.625
  Hydrophobic surface: 649.961  Hydrophilic surface: 112.426
 
 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:


MMs00908844
CHEMDIV-ZINC03056210