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OTAVA-ZINC01774710

 MMsINC code: MMs02561891
Type: Neutral
Formula: C19H28N2O4
SMILES:   O(CC)c1cc2c(nc(C)c(CN(CCOC)CCOC)c2O)cc1
InChI:   InChI=1/C19H28N2O4/c1-5-25-15-6-7-18-16(12-15)19(22)17(14(2)20-18)13-21(8-10-23-3)9-11-24-4/h6-7,12H,5,8-11,13H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -2.45918  SlogP: 3.00872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126321  Sterimol/B1: 2.80272  Sterimol/B2: 3.72853  Sterimol/B3: 5.43236
  Sterimol/B4: 8.00817  Sterimol/L: 16.9143 
 
 Surface and Volume Properties
  Accessible surface: 613.487  Positive charged surface: 491.182  Negative charged surface: 119.722  Volume: 354
  Hydrophobic surface: 536.377  Hydrophilic surface: 77.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02561892
OTAVA-ZINC01774710