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PUBCHEM-ZINC06494393

 MMsINC code: MMs03767251
Type: Neutral
Formula: C30H36N2
SMILES:   N1(CC(C(C1)CN1CCC(CC1)c1ccccc1)c1ccccc1)C(C)c1ccccc1
InChI:   InChI=1/C30H36N2/c1-24(25-11-5-2-6-12-25)32-22-29(30(23-32)28-15-9-4-10-16-28)21-31-19-17-27(18-20-31)26-13-7-3-8-14-26/h2-16,24,27,29-30H,17-23H2,1H3/t24-,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.632 g/mol  logS: -5.66684  SlogP: 6.4383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123754  Sterimol/B1: 3.55656  Sterimol/B2: 4.65514  Sterimol/B3: 5.20464
  Sterimol/B4: 9.81591  Sterimol/L: 16.6188 
 
 Surface and Volume Properties
  Accessible surface: 752.974  Positive charged surface: 501.732  Negative charged surface: 251.242  Volume: 462.75
  Hydrophobic surface: 733.869  Hydrophilic surface: 19.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03767252
PUBCHEM-ZINC06494393