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PUBCHEM-ZINC03604191

 MMsINC code: MMs03019932
Type: Neutral
Formula: C18H25N3O
SMILES:   OC1(c2c(nn(CC)c2C)-c2c1cccc2)CCCN(C)C
InChI:   InChI=1/C18H25N3O/c1-5-21-13(2)16-17(19-21)14-9-6-7-10-15(14)18(16,22)11-8-12-20(3)4/h6-7,9-10,22H,5,8,11-12H2,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=94.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -2.94556  SlogP: 3.34742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560273  Sterimol/B1: 3.49165  Sterimol/B2: 3.53911  Sterimol/B3: 3.83147
  Sterimol/B4: 7.77384  Sterimol/L: 16.2192 
 
 Surface and Volume Properties
  Accessible surface: 568.159  Positive charged surface: 422.215  Negative charged surface: 145.944  Volume: 316
  Hydrophobic surface: 482.213  Hydrophilic surface: 85.946
 
 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


MMs03019933
PUBCHEM-ZINC03604191