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NCID-ZINC05922935

 MMsINC code: MMs02511389
Type: Neutral
Formula: C28H31NO4
SMILES:   O(C)c1ccc(cc1)CN(Cc1ccc(OC)cc1)C(=O)CC1(O)CCc2c(C1)cccc2
InChI:   InChI=1/C28H31NO4/c1-32-25-11-7-21(8-12-25)19-29(20-22-9-13-26(33-2)14-10-22)27(30)18-28(31)16-15-23-5-3-4-6-24(23)17-28/h3-14,31H,15-20H2,1-2H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.559 g/mol  logS: -5.18807  SlogP: 5.07544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120617  Sterimol/B1: 2.41004  Sterimol/B2: 3.96885  Sterimol/B3: 5.18346
  Sterimol/B4: 13.6946  Sterimol/L: 18.0994 
 
 Surface and Volume Properties
  Accessible surface: 742.737  Positive charged surface: 514.159  Negative charged surface: 228.578  Volume: 446.5
  Hydrophobic surface: 674.705  Hydrophilic surface: 68.032
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.