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PUBCHEM-ZINC03644717

 MMsINC code: MMs03032498
Type: Neutral
Formula: C18H24N4O
SMILES:   Oc1cc2c3c(n(c2cc1)C)c(cnc3NCCCN(C)C)C
InChI:   InChI=1/C18H24N4O/c1-12-11-20-18(19-8-5-9-21(2)3)16-14-10-13(23)6-7-15(14)22(4)17(12)16/h6-7,10-11,23H,5,8-9H2,1-4H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -2.16323  SlogP: 3.46332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232616  Sterimol/B1: 2.47754  Sterimol/B2: 3.07888  Sterimol/B3: 3.21185
  Sterimol/B4: 9.70036  Sterimol/L: 16.5964 
 
 Surface and Volume Properties
  Accessible surface: 593.869  Positive charged surface: 458.968  Negative charged surface: 122.721  Volume: 320.125
  Hydrophobic surface: 516.033  Hydrophilic surface: 77.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03032499
PUBCHEM-ZINC03644717