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ENAMINE-ZINC03422568

 MMsINC code: MMs01432738
Type: Neutral
Formula: C17H30N2O2
SMILES:   O(CC(O)CNCCCN(C)C)c1c(C)c(ccc1C)C
InChI:   InChI=1/C17H30N2O2/c1-13-7-8-14(2)17(15(13)3)21-12-16(20)11-18-9-6-10-19(4)5/h7-8,16,18,20H,6,9-12H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.439 g/mol  logS: -1.89418  SlogP: 1.89286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286213  Sterimol/B1: 2.52612  Sterimol/B2: 2.56567  Sterimol/B3: 3.82198
  Sterimol/B4: 7.02358  Sterimol/L: 19.5952 
 
 Surface and Volume Properties
  Accessible surface: 617.913  Positive charged surface: 480.803  Negative charged surface: 137.11  Volume: 324.125
  Hydrophobic surface: 560.827  Hydrophilic surface: 57.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01432739
ENAMINE-ZINC03422568