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PUBCHEM-ZINC03705291

 MMsINC code: MMs03051111
Type: Neutral
Formula: C19H31NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)C1NCC(C1)C)C(C)(C)C
InChI:   InChI=1/C19H31NO/c1-12-8-16(20-11-12)13-9-14(18(2,3)4)17(21)15(10-13)19(5,6)7/h9-10,12,16,20-21H,8,11H2,1-7H3/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.92984  SlogP: 4.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134978  Sterimol/B1: 2.59744  Sterimol/B2: 4.71481  Sterimol/B3: 4.95606
  Sterimol/B4: 6.59927  Sterimol/L: 13.968 
 
 Surface and Volume Properties
  Accessible surface: 559.73  Positive charged surface: 406.254  Negative charged surface: 153.476  Volume: 323
  Hydrophobic surface: 408.078  Hydrophilic surface: 151.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03051112
PUBCHEM-ZINC03705291