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IFLAB-ZINC03865247

 MMsINC code: MMs02005635
Type: Neutral
Formula: C28H34N2O2
SMILES:   O(CC(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1C)C
InChI:   InChI=1/C28H34N2O2/c1-22-13-14-27(23(2)19-22)32-21-26(31)20-29-15-17-30(18-16-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26,28,31H,15-18,20-21H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -5.34753  SlogP: 4.54584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516619  Sterimol/B1: 3.46222  Sterimol/B2: 4.60044  Sterimol/B3: 5.05885
  Sterimol/B4: 6.74159  Sterimol/L: 21.3617 
 
 Surface and Volume Properties
  Accessible surface: 778.191  Positive charged surface: 526.971  Negative charged surface: 251.219  Volume: 451.875
  Hydrophobic surface: 734.013  Hydrophilic surface: 44.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02005636
IFLAB-ZINC03865247