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CHEMBLOCK-ZINC03620982

 MMsINC code: MMs00538205
Type: Ionized
Formula: C18H22N3O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CC[NH2+]Cc2cccnc2)cc1
InChI:   InChI=1/C18H21N3O/c1-13-16(7-9-20-12-14-4-3-8-19-11-14)17-10-15(22-2)5-6-18(17)21-13/h3-6,8,10-11,20-21H,7,9,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -2.32589  SlogP: 2.45239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291304  Sterimol/B1: 2.29423  Sterimol/B2: 2.83184  Sterimol/B3: 3.33981
  Sterimol/B4: 9.80648  Sterimol/L: 17.0281 
 
 Surface and Volume Properties
  Accessible surface: 591.922  Positive charged surface: 438.413  Negative charged surface: 149.077  Volume: 312.125
  Hydrophobic surface: 505.524  Hydrophilic surface: 86.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00538204
CHEMBLOCK-ZINC03620982