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PUBCHEM-ZINC00597532

 MMsINC code: MMs02711296
Type: Neutral
Formula: C28H30N2O2
SMILES:   O1CCc2cc(ccc12)CCN1CC(CC1)C(C(=O)N)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -5.60394  SlogP: 3.95744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151282  Sterimol/B1: 2.44004  Sterimol/B2: 3.02928  Sterimol/B3: 7.00025
  Sterimol/B4: 8.07945  Sterimol/L: 17.4569 
 
 Surface and Volume Properties
  Accessible surface: 698.261  Positive charged surface: 463.578  Negative charged surface: 234.683  Volume: 427.125
  Hydrophobic surface: 612.423  Hydrophilic surface: 85.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.