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ENAMINE-ZINC05831092

 MMsINC code: MMs01641923
Type: Neutral
Formula: C19H32N2O2
SMILES:   O(CC(O)CNCC1N(CCC1)CC)c1ccccc1C(C)C
InChI:   InChI=1/C19H32N2O2/c1-4-21-11-7-8-16(21)12-20-13-17(22)14-23-19-10-6-5-9-18(19)15(2)3/h5-6,9-10,15-17,20,22H,4,7-8,11-14H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.477 g/mol  logS: -2.96805  SlogP: 2.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375482  Sterimol/B1: 3.41335  Sterimol/B2: 3.44218  Sterimol/B3: 3.80476
  Sterimol/B4: 6.5937  Sterimol/L: 18.4543 
 
 Surface and Volume Properties
  Accessible surface: 655.951  Positive charged surface: 498.912  Negative charged surface: 157.04  Volume: 350.25
  Hydrophobic surface: 541.603  Hydrophilic surface: 114.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01641924
ENAMINE-ZINC05831092