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CHEMBRIDGE-ZINC04988719

MMsINC code: MMs00820817

Type: Neutral
Formula: C21H35NO
SMILES:   Oc1c(cc(cc1CN(CC(C)=C)CC)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C21H35NO/c1-10-22(13-15(2)3)14-16-11-17(20(4,5)6)12-18(19(16)23)21(7,8)9/h11-12,23H,2,10,13-14H2,1,3-9H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.517 g/mol  logS: -5.46048  SlogP: 5.6516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199931  Sterimol/B1: 2.08721  Sterimol/B2: 3.35791  Sterimol/B3: 6.49717
  Sterimol/B4: 8.31595  Sterimol/L: 13.749 
 
 Surface and Volume Properties
  Accessible surface: 604.665  Positive charged surface: 418.645  Negative charged surface: 186.02  Volume: 365.125
  Hydrophobic surface: 430.628  Hydrophilic surface: 174.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00820818
CHEMBRIDGE-ZINC04988719