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CHEMDIV-ZINC02715245

 MMsINC code: MMs00885482
Type: Ionized
Formula: C25H30N5O+
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCCC[NH+](C)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H29N5O/c1-4-31-21-13-11-20(12-14-21)30-17-22(19-9-6-5-7-10-19)23-24(27-18-28-25(23)30)26-15-8-16-29(2)3/h5-7,9-14,17-18H,4,8,15-16H2,1-3H3,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -6.51953  SlogP: 3.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231098  Sterimol/B1: 3.32728  Sterimol/B2: 3.83573  Sterimol/B3: 4.52293
  Sterimol/B4: 7.46042  Sterimol/L: 22.9706 
 
 Surface and Volume Properties
  Accessible surface: 766.513  Positive charged surface: 577.965  Negative charged surface: 185.005  Volume: 432.125
  Hydrophobic surface: 613.167  Hydrophilic surface: 153.346
 
 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:


MMs00885481
CHEMDIV-ZINC02715245