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NCID-ZINC04410969

 MMsINC code: MMs02385703
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(CCN1CCCC1)C)C(=O)C(C1CCCC=C1)c1ccccc1
InChI:   InChI=1/C22H31NO2/c1-18(14-17-23-15-8-9-16-23)25-22(24)21(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2,4-6,10-12,18,20-21H,3,7-9,13-17H2,1H3/t18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.31884  SlogP: 4.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131767  Sterimol/B1: 2.24466  Sterimol/B2: 3.83914  Sterimol/B3: 7.16393
  Sterimol/B4: 8.0284  Sterimol/L: 16.2669 
 
 Surface and Volume Properties
  Accessible surface: 655.388  Positive charged surface: 481.172  Negative charged surface: 174.216  Volume: 366.25
  Hydrophobic surface: 597.02  Hydrophilic surface: 58.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02385704
NCID-ZINC04410969