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ENAMINE-ZINC03415226

 MMsINC code: MMs01428361
Type: Ionized
Formula: C21H36NO+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C[NH+]1CCC(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.525 g/mol  logS: -5.55162  SlogP: 4.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14073  Sterimol/B1: 2.28483  Sterimol/B2: 5.57655  Sterimol/B3: 6.05919
  Sterimol/B4: 6.38863  Sterimol/L: 14.943 
 
 Surface and Volume Properties
  Accessible surface: 620.198  Positive charged surface: 485.934  Negative charged surface: 134.265  Volume: 368.25
  Hydrophobic surface: 484.514  Hydrophilic surface: 135.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01428360
ENAMINE-ZINC03415226