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NCID-ZINC01569401

MMsINC code: MMs02230041

Type: Neutral
Formula: C22H27NO2
SMILES:   O(C(C)c1ccccc1)C(=O)CC(N1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-18(19-11-5-2-6-12-19)25-22(24)17-21(20-13-7-3-8-14-20)23-15-9-4-10-16-23/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.39568  SlogP: 5.0991  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108281  Sterimol/B1: 2.14683  Sterimol/B2: 3.45188  Sterimol/B3: 6.19716
  Sterimol/B4: 8.18109  Sterimol/L: 16.7862 
 
 Surface and Volume Properties
  Accessible surface: 633.756  Positive charged surface: 427.781  Negative charged surface: 205.975  Volume: 355.75
  Hydrophobic surface: 601.189  Hydrophilic surface: 32.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules


MMs02230042
NCID-ZINC01569401