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CHEMDIV-ZINC02761279

 MMsINC code: MMs00887667
Type: Neutral
Formula: C27H26N2O2
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)N1C2C(c3cc(ccc13)C)CN(CC2)C
InChI:   InChI=1/C27H26N2O2/c1-17-11-12-22-20(15-17)21-16-28(2)14-13-23(21)29(22)27(30)26-18-7-3-5-9-24(18)31-25-10-6-4-8-19(25)26/h3-12,15,21,23,26H,13-14,16H2,1-2H3/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.28261  SlogP: 5.06712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334414  Sterimol/B1: 3.08056  Sterimol/B2: 4.06147  Sterimol/B3: 6.49121
  Sterimol/B4: 7.28239  Sterimol/L: 15.1685 
 
 Surface and Volume Properties
  Accessible surface: 648.439  Positive charged surface: 415.474  Negative charged surface: 232.965  Volume: 400.5
  Hydrophobic surface: 626.617  Hydrophilic surface: 21.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00887668
CHEMDIV-ZINC02761279