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PUBCHEM-ZINC05503444

 MMsINC code: MMs03290168
Type: Neutral
Formula: C17H22N4O
SMILES:   O=C(N1CCN(CC1)C)c1n(cnc1)C(C)c1ccccc1
InChI:   InChI=1/C17H22N4O/c1-14(15-6-4-3-5-7-15)21-13-18-12-16(21)17(22)20-10-8-19(2)9-11-20/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -2.21801  SlogP: 1.9755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150264  Sterimol/B1: 2.56289  Sterimol/B2: 2.63238  Sterimol/B3: 5.21773
  Sterimol/B4: 7.05665  Sterimol/L: 14.2973 
 
 Surface and Volume Properties
  Accessible surface: 543.438  Positive charged surface: 405.915  Negative charged surface: 137.523  Volume: 299.875
  Hydrophobic surface: 474.94  Hydrophilic surface: 68.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03290169
PUBCHEM-ZINC05503444