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PUBCHEM-ZINC00971577

 MMsINC code: MMs02746707
Type: Neutral
Formula: C20H33NO
SMILES:   O(C(c1ccccc1C)C1CCCCC1)CCN(CC)CC
InChI:   InChI=1/C20H33NO/c1-4-21(5-2)15-16-22-20(18-12-7-6-8-13-18)19-14-10-9-11-17(19)3/h9-11,14,18,20H,4-8,12-13,15-16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.49 g/mol  logS: -4.70168  SlogP: 5.07032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163546  Sterimol/B1: 2.17  Sterimol/B2: 3.9559  Sterimol/B3: 5.56089
  Sterimol/B4: 8.191  Sterimol/L: 13.713 
 
 Surface and Volume Properties
  Accessible surface: 580.417  Positive charged surface: 430.585  Negative charged surface: 149.831  Volume: 340.125
  Hydrophobic surface: 535.85  Hydrophilic surface: 44.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02746708
PUBCHEM-ZINC00971577