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PUBCHEM-ZINC05387575

 MMsINC code: MMs03255378
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(NCCCn1ccnc1)Cc1ccccc1
InChI:   InChI=1/C14H17N3O/c18-14(11-13-5-2-1-3-6-13)16-7-4-9-17-10-8-15-12-17/h1-3,5-6,8,10,12H,4,7,9,11H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.08682  SlogP: 1.89847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395235  Sterimol/B1: 2.54396  Sterimol/B2: 3.65076  Sterimol/B3: 3.73872
  Sterimol/B4: 3.97941  Sterimol/L: 17.6965 
 
 Surface and Volume Properties
  Accessible surface: 515.196  Positive charged surface: 366.699  Negative charged surface: 148.498  Volume: 250.125
  Hydrophobic surface: 434.169  Hydrophilic surface: 81.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.