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CHEMDIV-ZINC00538218

 MMsINC code: MMs00854992
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H25N3O/c1-20(2,3)15-8-6-13(7-9-15)14-10-17-16(18(24)11-14)12-21-19(22-17)23(4)5/h6-9,12,14H,10-11H2,1-5H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=68.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -5.06402  SlogP: 3.75277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522208  Sterimol/B1: 3.46414  Sterimol/B2: 4.04677  Sterimol/B3: 5.07561
  Sterimol/B4: 5.19223  Sterimol/L: 17.9841 
 
 Surface and Volume Properties
  Accessible surface: 604.278  Positive charged surface: 458.566  Negative charged surface: 145.712  Volume: 335.25
  Hydrophobic surface: 489.643  Hydrophilic surface: 114.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.