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CHEMDIV-ZINC02912574

 MMsINC code: MMs00889622
Type: Neutral
Formula: C19H27N3O3
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCCOC(C)C)cccc2
InChI:   InChI=1/C19H27N3O3/c1-14(2)24-12-6-10-20-18(23)15-7-5-11-22(13-15)19-21-16-8-3-4-9-17(16)25-19/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -4.0243  SlogP: 2.9755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024359  Sterimol/B1: 2.51448  Sterimol/B2: 3.66118  Sterimol/B3: 6.32279
  Sterimol/B4: 6.39851  Sterimol/L: 19.0634 
 
 Surface and Volume Properties
  Accessible surface: 667.262  Positive charged surface: 488.165  Negative charged surface: 179.096  Volume: 348.5
  Hydrophobic surface: 535.385  Hydrophilic surface: 131.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.