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ENAMINE-ZINC03415226

MMsINC code: MMs01428360

Type: Neutral
Formula: C21H35NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN1CCC(CC1)C)C(C)(C)C
InChI:   InChI=1/C21H35NO/c1-15-8-10-22(11-9-15)14-16-12-17(20(2,3)4)19(23)18(13-16)21(5,6)7/h12-13,15,23H,8-11,14H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.517 g/mol  logS: -5.57601  SlogP: 5.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144114  Sterimol/B1: 2.2253  Sterimol/B2: 5.55573  Sterimol/B3: 6.02382
  Sterimol/B4: 6.1004  Sterimol/L: 14.5383 
 
 Surface and Volume Properties
  Accessible surface: 598.893  Positive charged surface: 451.274  Negative charged surface: 147.619  Volume: 354.875
  Hydrophobic surface: 460.466  Hydrophilic surface: 138.427
 
 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


MMs01428361
ENAMINE-ZINC03415226