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NCID-ZINC01612938

 MMsINC code: MMs02263147
Type: Neutral
Formula: C36H38N2O2
SMILES:   O(C)c1cc(c2[nH]c3c(c2c1)c(C)c(cc3C)C(Cc1cc(c2[nH]c3c(c2c1C)c
c(OC)cc3)C)C)CC=C
InChI:   InChI=1/C36H38N2O2/c1-9-10-24-16-27(40-8)18-30-33-23(6)28(15-21(4)35(33)38-36(24)30)19(2)13-25-14-20(3)34-32(22(25)5)29-17-26(39-7)11-12-31(29)37-34/h9,11-12,14-19,37-38H,1,10,13H2,2-8H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.712 g/mol  logS: -11.1923  SlogP: 9.28112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378768  Sterimol/B1: 2.44391  Sterimol/B2: 3.7088  Sterimol/B3: 5.24901
  Sterimol/B4: 11.6061  Sterimol/L: 21.7925 
 
 Surface and Volume Properties
  Accessible surface: 882.658  Positive charged surface: 565.413  Negative charged surface: 294.291  Volume: 549.5
  Hydrophobic surface: 775.656  Hydrophilic surface: 107.002
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.