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CHEMDIV-ZINC02271176

 MMsINC code: MMs00872758
Type: Ionized
Formula: C22H29N4O+
SMILES:   O1Cc2c(CC1(C)C)c(C#N)c(nc2-c1ccccc1)NCCC[NH+](C)C
InChI:   InChI=1/C22H28N4O/c1-22(2)13-17-18(14-23)21(24-11-8-12-26(3)4)25-20(19(17)15-27-22)16-9-6-5-7-10-16/h5-7,9-10H,8,11-13,15H2,1-4H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -4.01033  SlogP: 2.68445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056744  Sterimol/B1: 2.20072  Sterimol/B2: 4.51734  Sterimol/B3: 5.19591
  Sterimol/B4: 9.39339  Sterimol/L: 18.2208 
 
 Surface and Volume Properties
  Accessible surface: 691.802  Positive charged surface: 519.916  Negative charged surface: 170.195  Volume: 386.125
  Hydrophobic surface: 497.532  Hydrophilic surface: 194.27
 
 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:


MMs00872757
CHEMDIV-ZINC02271176