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PUBCHEM-ZINC05139320

MMsINC code: MMs03211312

Type: Neutral
Formula: C19H26N4O
SMILES:   Oc1cc2c3c(n(c2cc1)C)c(cnc3NCCN(CC)CC)C
InChI:   InChI=1/C19H26N4O/c1-5-23(6-2)10-9-20-19-17-15-11-14(24)7-8-16(15)22(4)18(17)13(3)12-21-19/h7-8,11-12,24H,5-6,9-10H2,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -2.61588  SlogP: 3.85342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433794  Sterimol/B1: 2.21316  Sterimol/B2: 5.02323  Sterimol/B3: 5.17156
  Sterimol/B4: 7.34166  Sterimol/L: 15.8484 
 
 Surface and Volume Properties
  Accessible surface: 615.775  Positive charged surface: 443.826  Negative charged surface: 160.533  Volume: 336.75
  Hydrophobic surface: 497.047  Hydrophilic surface: 118.728
 
 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


MMs03211313
PUBCHEM-ZINC05139320