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CHEMBLOCK-ZINC02513592

 MMsINC code: MMs00532740
Type: Neutral
Formula: C19H23N3O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCc2nc(ccc2)C)cc1
InChI:   InChI=1/C19H23N3O/c1-13-5-4-6-15(21-13)12-20-10-9-17-14(2)22-19-8-7-16(23-3)11-18(17)19/h4-8,11,20,22H,9-10,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -2.81659  SlogP: 3.78701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283087  Sterimol/B1: 2.60938  Sterimol/B2: 3.35333  Sterimol/B3: 3.59713
  Sterimol/B4: 8.9244  Sterimol/L: 16.8343 
 
 Surface and Volume Properties
  Accessible surface: 615.542  Positive charged surface: 429.85  Negative charged surface: 180.955  Volume: 323.125
  Hydrophobic surface: 546.276  Hydrophilic surface: 69.266
 
 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


MMs00532741
CHEMBLOCK-ZINC02513592