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PUBCHEM-ZINC05482561

 MMsINC code: MMs03282269
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(Nc1ccccc1)N\N=C(/C=C/C1C(CCC=C1C)(C)C)\C
InChI:   InChI=1/C20H27N3O/c1-15-9-8-14-20(3,4)18(15)13-12-16(2)22-23-19(24)21-17-10-6-5-7-11-17/h5-7,9-13,18H,8,14H2,1-4H3,(H2,21,23,24)/b13-12+,22-16+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=91.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -5.79065  SlogP: 5.1227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128737  Sterimol/B1: 2.367  Sterimol/B2: 5.54661  Sterimol/B3: 5.83707
  Sterimol/B4: 7.30466  Sterimol/L: 15.8051 
 
 Surface and Volume Properties
  Accessible surface: 615.582  Positive charged surface: 393.88  Negative charged surface: 221.702  Volume: 342.125
  Hydrophobic surface: 500.598  Hydrophilic surface: 114.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.