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PUBCHEM-ZINC03637859

 MMsINC code: MMs03030245
Type: Neutral
Formula: C17H25NO
SMILES:   Oc1cc(ccc1)C1(CCCN(C1)CC=C)CCC
InChI:   InChI=1/C17H25NO/c1-3-9-17(15-7-5-8-16(19)13-15)10-6-12-18(14-17)11-4-2/h4-5,7-8,13,19H,2-3,6,9-12,14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.393 g/mol  logS: -3.11123  SlogP: 3.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223874  Sterimol/B1: 2.00189  Sterimol/B2: 3.79734  Sterimol/B3: 5.00079
  Sterimol/B4: 7.26585  Sterimol/L: 14.8547 
 
 Surface and Volume Properties
  Accessible surface: 512.915  Positive charged surface: 360.467  Negative charged surface: 152.448  Volume: 286.625
  Hydrophobic surface: 390.086  Hydrophilic surface: 122.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03030246
PUBCHEM-ZINC03637859