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ASINEX-ZINC00856829

 MMsINC code: MMs00195535
Type: Neutral
Formula: C27H37NO3
SMILES:   O1CCC(CC1(C)C)C(CCN(Cc1ccc(OC)cc1)C(=O)CC)c1ccccc1
InChI:   InChI=1/C27H37NO3/c1-5-26(29)28(20-21-11-13-24(30-4)14-12-21)17-15-25(22-9-7-6-8-10-22)23-16-18-31-27(2,3)19-23/h6-14,23,25H,5,15-20H2,1-4H3/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -5.016  SlogP: 6.0793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666113  Sterimol/B1: 2.23261  Sterimol/B2: 3.30737  Sterimol/B3: 4.35999
  Sterimol/B4: 11.9091  Sterimol/L: 18.579 
 
 Surface and Volume Properties
  Accessible surface: 740.949  Positive charged surface: 524.356  Negative charged surface: 216.594  Volume: 445.875
  Hydrophobic surface: 632.264  Hydrophilic surface: 108.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.