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PUBCHEM-ZINC05848761

 MMsINC code: MMs03415413
Type: Neutral
Formula: C17H19N3O
SMILES:   OC(c1[nH]c2c(cccc2)c1CN(C)C)c1ccncc1
InChI:   InChI=1/C17H19N3O/c1-20(2)11-14-13-5-3-4-6-15(13)19-16(14)17(21)12-7-9-18-10-8-12/h3-10,17,19,21H,11H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -1.97993  SlogP: 3.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170964  Sterimol/B1: 3.31029  Sterimol/B2: 3.65962  Sterimol/B3: 4.16159
  Sterimol/B4: 7.96151  Sterimol/L: 12.6977 
 
 Surface and Volume Properties
  Accessible surface: 507.562  Positive charged surface: 361.159  Negative charged surface: 143.485  Volume: 284.5
  Hydrophobic surface: 429.479  Hydrophilic surface: 78.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03415414
PUBCHEM-ZINC05848761