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ASINEX-ZINC00856831

 MMsINC code: MMs00195537
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.853 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: 0.0619066  Sterimol/B1: 2.11596  Sterimol/B2: 3.34278  Sterimol/B3: 4.30066
  Sterimol/B4: 11.3819  Sterimol/L: 19.3208 
 
 Surface and Volume Properties
  Accessible surface: 736.816  Positive charged surface: 525.67  Negative charged surface: 211.146  Volume: 449
  Hydrophobic surface: 629.956  Hydrophilic surface: 106.86
 
 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.