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CHEMDIV-ZINC02692933

 MMsINC code: MMs00884582
Type: Neutral
Formula: C27H26N2
SMILES:   [nH]1c2c(cccc2)c(C(C(C)c2ccccc2)c2c3c([nH]c2C)cccc3)c1C
InChI:   InChI=1/C27H26N2/c1-17(20-11-5-4-6-12-20)25(26-18(2)28-23-15-9-7-13-21(23)26)27-19(3)29-24-16-10-8-14-22(24)27/h4-17,25,28-29H,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.519 g/mol  logS: -6.92699  SlogP: 7.20164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249917  Sterimol/B1: 2.49046  Sterimol/B2: 2.77153  Sterimol/B3: 6.10509
  Sterimol/B4: 8.63036  Sterimol/L: 14.8043 
 
 Surface and Volume Properties
  Accessible surface: 607.314  Positive charged surface: 371.015  Negative charged surface: 235.74  Volume: 393.5
  Hydrophobic surface: 539.987  Hydrophilic surface: 67.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.