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PUBCHEM-ZINC03607334

 MMsINC code: MMs03020510
Type: Neutral
Formula: C17H21N3O
SMILES:   O=C(NC=1CCN(CC=1)CCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C17H21N3O/c1-13(21)19-15-7-10-20(11-8-15)9-6-14-12-18-17-5-3-2-4-16(14)17/h2-5,7,12,18H,6,8-11H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -2.38976  SlogP: 2.43607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391024  Sterimol/B1: 2.96832  Sterimol/B2: 3.6009  Sterimol/B3: 4.47967
  Sterimol/B4: 4.71608  Sterimol/L: 17.9267 
 
 Surface and Volume Properties
  Accessible surface: 547.967  Positive charged surface: 367.185  Negative charged surface: 176.408  Volume: 288.375
  Hydrophobic surface: 429.799  Hydrophilic surface: 118.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03020511
PUBCHEM-ZINC03607334