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ENAMINE-ZINC00448031

 MMsINC code: MMs01230827
Type: Neutral
Formula: C19H32N2O2
SMILES:   O(CC(O)CN1CCN(CC1)CC)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H32N2O2/c1-5-20-8-10-21(11-9-20)13-17(22)14-23-19-12-16(4)6-7-18(19)15(2)3/h6-7,12,15,17,22H,5,8-11,13-14H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.477 g/mol  logS: -3.16938  SlogP: 2.49562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423747  Sterimol/B1: 3.30635  Sterimol/B2: 3.91899  Sterimol/B3: 5.44814
  Sterimol/B4: 5.54156  Sterimol/L: 18.7187 
 
 Surface and Volume Properties
  Accessible surface: 646.372  Positive charged surface: 502.23  Negative charged surface: 144.142  Volume: 347.875
  Hydrophobic surface: 540.369  Hydrophilic surface: 106.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01230828
ENAMINE-ZINC00448031