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PUBCHEM-ZINC05846807

 MMsINC code: MMs03414155
Type: Neutral
Formula: C19H26N4O
SMILES:   Oc1cc2c3c([nH]c2cc1)c(cnc3NCCCN(CC)CC)C
InChI:   InChI=1/C19H26N4O/c1-4-23(5-2)10-6-9-20-19-17-15-11-14(24)7-8-16(15)22-18(17)13(3)12-21-19/h7-8,11-12,22,24H,4-6,9-10H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -2.92364  SlogP: 3.87392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385787  Sterimol/B1: 2.22706  Sterimol/B2: 4.34256  Sterimol/B3: 5.15108
  Sterimol/B4: 7.75181  Sterimol/L: 15.8418 
 
 Surface and Volume Properties
  Accessible surface: 631.522  Positive charged surface: 449.764  Negative charged surface: 169.205  Volume: 338.25
  Hydrophobic surface: 495.219  Hydrophilic surface: 136.303
 
 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


MMs03414156
PUBCHEM-ZINC05846807