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CHEMBRIDGE-ZINC02341602

 MMsINC code: MMs00707695
Type: Ionized
Formula: C25H27N4O2+
SMILES:   o1c2ncnc(NCCC[NH+]3CCOCC3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H26N4O2/c1-3-8-19(9-4-1)21-22-24(26-12-7-13-29-14-16-30-17-15-29)27-18-28-25(22)31-23(21)20-10-5-2-6-11-20/h1-6,8-11,18H,7,12-17H2,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.7936  SlogP: 3.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407773  Sterimol/B1: 2.49887  Sterimol/B2: 3.50725  Sterimol/B3: 3.70728
  Sterimol/B4: 10.3433  Sterimol/L: 20.0813 
 
 Surface and Volume Properties
  Accessible surface: 723.602  Positive charged surface: 533.642  Negative charged surface: 186.065  Volume: 416.875
  Hydrophobic surface: 593.212  Hydrophilic surface: 130.39
 
 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:


MMs00707694
CHEMBRIDGE-ZINC02341602