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PUBCHEM-ZINC02009776

 MMsINC code: MMs02848422
Type: Neutral
Formula: C17H27NO
SMILES:   O(CCN(C)C)C1(CCCCC1)c1ccccc1C
InChI:   InChI=1/C17H27NO/c1-15-9-5-6-10-16(15)17(11-7-4-8-12-17)19-14-13-18(2)3/h5-6,9-10H,4,7-8,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.34403  SlogP: 4.04412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309774  Sterimol/B1: 2.21449  Sterimol/B2: 3.0046  Sterimol/B3: 6.18885
  Sterimol/B4: 6.78806  Sterimol/L: 12.8057 
 
 Surface and Volume Properties
  Accessible surface: 505.886  Positive charged surface: 398.654  Negative charged surface: 107.232  Volume: 289.5
  Hydrophobic surface: 505.886  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02848423
PUBCHEM-ZINC02009776