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PUBCHEM-ZINC03644718

 MMsINC code: MMs03032500
Type: Neutral
Formula: C17H22N4O
SMILES:   Oc1cc2c3c([nH]c2cc1)c(cnc3NCCCN(C)C)C
InChI:   InChI=1/C17H22N4O/c1-11-10-19-17(18-7-4-8-21(2)3)15-13-9-12(22)5-6-14(13)20-16(11)15/h5-6,9-10,20,22H,4,7-8H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -2.26922  SlogP: 3.09372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246939  Sterimol/B1: 2.42796  Sterimol/B2: 3.11834  Sterimol/B3: 3.17468
  Sterimol/B4: 9.76338  Sterimol/L: 15.861 
 
 Surface and Volume Properties
  Accessible surface: 580.08  Positive charged surface: 439.173  Negative charged surface: 128.687  Volume: 303.875
  Hydrophobic surface: 487.04  Hydrophilic surface: 93.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03032501
PUBCHEM-ZINC03644718