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PUBCHEM-ZINC05161439

 MMsINC code: MMs03216890
Type: Neutral
Formula: C20H28N4O
SMILES:   O(C)c1cc2c3c(n(c2cc1)C)c(cnc3NCCCCN(C)C)C
InChI:   InChI=1/C20H28N4O/c1-14-13-22-20(21-10-6-7-11-23(2)3)18-16-12-15(25-5)8-9-17(16)24(4)19(14)18/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -2.77733  SlogP: 4.15642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193411  Sterimol/B1: 2.4525  Sterimol/B2: 2.93241  Sterimol/B3: 3.32577
  Sterimol/B4: 11.7106  Sterimol/L: 17.8359 
 
 Surface and Volume Properties
  Accessible surface: 654.554  Positive charged surface: 531.862  Negative charged surface: 110.512  Volume: 357.875
  Hydrophobic surface: 618.113  Hydrophilic surface: 36.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03216891
PUBCHEM-ZINC05161439