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PUBCHEM-ZINC05975143

 MMsINC code: MMs03470817
Type: Neutral
Formula: C14H18N4O2
SMILES:   O1C(CCC1n1c2nccc(NC3CC3)c2nc1)CO
InChI:   InChI=1/C14H18N4O2/c19-7-10-3-4-12(20-10)18-8-16-13-11(17-9-1-2-9)5-6-15-14(13)18/h5-6,8-10,12,19H,1-4,7H2,(H,15,17)/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -2.39956  SlogP: 1.771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435649  Sterimol/B1: 2.84146  Sterimol/B2: 3.40255  Sterimol/B3: 3.70806
  Sterimol/B4: 5.28988  Sterimol/L: 16.0607 
 
 Surface and Volume Properties
  Accessible surface: 528.581  Positive charged surface: 402.098  Negative charged surface: 126.482  Volume: 264.25
  Hydrophobic surface: 372.789  Hydrophilic surface: 155.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.