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CHEMBLOCK-ZINC03620982

 MMsINC code: MMs00538204
Type: Neutral
Formula: C18H21N3O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCc2cccnc2)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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -2.35028  SlogP: 3.47859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291599  Sterimol/B1: 2.20814  Sterimol/B2: 2.85304  Sterimol/B3: 3.34473
  Sterimol/B4: 9.56427  Sterimol/L: 17.0262 
 
 Surface and Volume Properties
  Accessible surface: 584.709  Positive charged surface: 427.803  Negative charged surface: 151.911  Volume: 305.75
  Hydrophobic surface: 508.165  Hydrophilic surface: 76.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00538205
CHEMBLOCK-ZINC03620982