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PUBCHEM-ZINC03624070

 MMsINC code: MMs03025281
Type: Neutral
Formula: C26H26N2
SMILES:   n1c2c(c3CC(CCc3c1-c1ccc(N(C)C)cc1)C)c1c(cc2)cccc1
InChI:   InChI=1/C26H26N2/c1-17-8-14-22-23(16-17)25-21-7-5-4-6-18(21)11-15-24(25)27-26(22)19-9-12-20(13-10-19)28(2)3/h4-7,9-13,15,17H,8,14,16H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.508 g/mol  logS: -8.2519  SlogP: 6.24574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344579  Sterimol/B1: 2.35845  Sterimol/B2: 3.18218  Sterimol/B3: 3.39315
  Sterimol/B4: 10.0178  Sterimol/L: 18.3385 
 
 Surface and Volume Properties
  Accessible surface: 633.828  Positive charged surface: 432.379  Negative charged surface: 185.419  Volume: 381.75
  Hydrophobic surface: 594.739  Hydrophilic surface: 39.089
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.