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PUBCHEM-ZINC02668909

 MMsINC code: MMs02908795
Type: Neutral
Formula: C28H32N2
SMILES:   n1c2c(n(Cc3cc(ccc3C)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C28H32N2/c1-19(2)16-23-12-14-24(15-13-23)22(5)28-29-26-8-6-7-9-27(26)30(28)18-25-17-20(3)10-11-21(25)4/h6-15,17,19,22H,16,18H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.578 g/mol  logS: -8.27043  SlogP: 7.31811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113663  Sterimol/B1: 2.18271  Sterimol/B2: 4.04028  Sterimol/B3: 4.30417
  Sterimol/B4: 11.2497  Sterimol/L: 17.6033 
 
 Surface and Volume Properties
  Accessible surface: 698.455  Positive charged surface: 438.73  Negative charged surface: 259.725  Volume: 429.25
  Hydrophobic surface: 623.743  Hydrophilic surface: 74.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.