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CHEMBRIDGE-ZINC04977737

 MMsINC code: MMs00816656
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(C)c1c(cccc1OC)CN1CC(CCC1)C(=O)N(CC)CC
InChI:   InChI=1/C19H30N2O3/c1-5-21(6-2)19(22)16-10-8-12-20(14-16)13-15-9-7-11-17(23-3)18(15)24-4/h7,9,11,16H,5-6,8,10,12-14H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -2.38695  SlogP: 3.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980212  Sterimol/B1: 2.65546  Sterimol/B2: 3.90713  Sterimol/B3: 5.05863
  Sterimol/B4: 6.12669  Sterimol/L: 17.5735 
 
 Surface and Volume Properties
  Accessible surface: 609.598  Positive charged surface: 480.131  Negative charged surface: 129.467  Volume: 349.375
  Hydrophobic surface: 530.76  Hydrophilic surface: 78.838
 
 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


MMs00816657
CHEMBRIDGE-ZINC04977737