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CHEMDIV-ZINC02356906

 MMsINC code: MMs00874361
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NCCCOCC)c1ccc(cc1)C
InChI:   InChI=1/C20H25N3O2/c1-3-25-10-4-9-21-20-22-13-17-18(23-20)11-16(12-19(17)24)15-7-5-14(2)6-8-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,21,22,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=34.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.05903  SlogP: 3.53619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235559  Sterimol/B1: 2.9783  Sterimol/B2: 3.63249  Sterimol/B3: 3.81617
  Sterimol/B4: 7.27858  Sterimol/L: 22.7672 
 
 Surface and Volume Properties
  Accessible surface: 659.97  Positive charged surface: 486.564  Negative charged surface: 173.406  Volume: 344
  Hydrophobic surface: 536.788  Hydrophilic surface: 123.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.