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PUBCHEM-ZINC00075282

 MMsINC code: MMs02631721
Type: Neutral
Formula: C19H21N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCCC2)c2cccnc2)c1C
InChI:   InChI=1/C19H21N3/c1-14-18(16-8-2-3-9-17(16)21-14)19(22-11-4-5-12-22)15-7-6-10-20-13-15/h2-3,6-10,13,19,21H,4-5,11-12H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -2.92176  SlogP: 4.15202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322799  Sterimol/B1: 2.3323  Sterimol/B2: 4.7796  Sterimol/B3: 6.74374
  Sterimol/B4: 6.95962  Sterimol/L: 13.1387 
 
 Surface and Volume Properties
  Accessible surface: 523.294  Positive charged surface: 358.843  Negative charged surface: 161.972  Volume: 301.875
  Hydrophobic surface: 481.962  Hydrophilic surface: 41.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02631722
PUBCHEM-ZINC00075282