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NCID-ZINC01737448

 MMsINC code: MMs02358404
Type: Neutral
Formula: C17H29NO
SMILES:   Oc1c(cc(cc1C(CC)C)CN(C)C)C(CC)C
InChI:   InChI=1/C17H29NO/c1-7-12(3)15-9-14(11-18(5)6)10-16(17(15)19)13(4)8-2/h9-10,12-13,19H,7-8,11H2,1-6H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -4.30664  SlogP: 4.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167719  Sterimol/B1: 2.32138  Sterimol/B2: 3.54866  Sterimol/B3: 5.12618
  Sterimol/B4: 8.10674  Sterimol/L: 13.3069 
 
 Surface and Volume Properties
  Accessible surface: 550.907  Positive charged surface: 434.172  Negative charged surface: 116.736  Volume: 302.875
  Hydrophobic surface: 427.254  Hydrophilic surface: 123.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02358405
NCID-ZINC01737448