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CHEMDIV-ZINC00207752

 MMsINC code: MMs00839891
Type: Neutral
Formula: C20H32N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(N2CC(CCC2)C)CC1
InChI:   InChI=1/C20H32N2O2/c1-16-5-4-10-22(14-16)18-8-11-21(12-9-18)15-17-6-7-19(23-2)13-20(17)24-3/h6-7,13,16,18H,4-5,8-12,14-15H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.488 g/mol  logS: -2.76328  SlogP: 3.6665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103211  Sterimol/B1: 2.20338  Sterimol/B2: 3.95896  Sterimol/B3: 5.18206
  Sterimol/B4: 7.68212  Sterimol/L: 17.4213 
 
 Surface and Volume Properties
  Accessible surface: 617.754  Positive charged surface: 519.642  Negative charged surface: 98.1115  Volume: 353.625
  Hydrophobic surface: 577.805  Hydrophilic surface: 39.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00839892
CHEMDIV-ZINC00207752