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NANOSIN-ZINC04737589

 MMsINC code: MMs02210024
Type: Neutral
Formula: C26H31NO2
SMILES:   Oc1ccccc1\C=N\c1cc(ccc1O)C12CC3(CC(C1)(CC(C2)(C3)C)C)C
InChI:   InChI=1/C26H31NO2/c1-23-12-24(2)14-25(3,13-23)17-26(15-23,16-24)19-8-9-22(29)20(10-19)27-11-18-6-4-5-7-21(18)28/h4-11,28-29H,12-17H2,1-3H3/b27-11+/t23-,24+,25-,26-

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Potential Energy
Epot(MMFF94)=138.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.539 g/mol  logS: -8.93616  SlogP: 6.4865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116352  Sterimol/B1: 2.21366  Sterimol/B2: 3.27968  Sterimol/B3: 7.36136
  Sterimol/B4: 7.64331  Sterimol/L: 17.6143 
 
 Surface and Volume Properties
  Accessible surface: 661.984  Positive charged surface: 453.306  Negative charged surface: 208.678  Volume: 397.875
  Hydrophobic surface: 512.582  Hydrophilic surface: 149.402
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.