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ENAMINE-ZINC05936045

 MMsINC code: MMs01645710
Type: Neutral
Formula: C20H32N2O2
SMILES:   O(CC(O)CNCC1N(CCC1)CC)C1CCCc2c1cccc2
InChI:   InChI=1/C20H32N2O2/c1-2-22-12-6-9-17(22)13-21-14-18(23)15-24-20-11-5-8-16-7-3-4-10-19(16)20/h3-4,7,10,17-18,20-21,23H,2,5-6,8-9,11-15H2,1H3/t17-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.488 g/mol  logS: -2.74382  SlogP: 2.61087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535103  Sterimol/B1: 2.10335  Sterimol/B2: 3.5497  Sterimol/B3: 6.16824
  Sterimol/B4: 6.17506  Sterimol/L: 19.0028 
 
 Surface and Volume Properties
  Accessible surface: 651.717  Positive charged surface: 493.636  Negative charged surface: 158.081  Volume: 354.375
  Hydrophobic surface: 575.981  Hydrophilic surface: 75.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01645711
ENAMINE-ZINC05936045