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PUBCHEM-ZINC03604170

 MMsINC code: MMs03019914
Type: Neutral
Formula: C18H25N3O
SMILES:   OC1(c2c(n(nc2C)CC)-c2c1cccc2)CCCN(C)C
InChI:   InChI=1/C18H25N3O/c1-5-21-17-14-9-6-7-10-15(14)18(22,11-8-12-20(3)4)16(17)13(2)19-21/h6-7,9-10,22H,5,8,11-12H2,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=92.7031 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: 0.107875  Sterimol/B1: 2.3776  Sterimol/B2: 5.63988  Sterimol/B3: 5.73642
  Sterimol/B4: 6.23244  Sterimol/L: 15.4501 
 
 Surface and Volume Properties
  Accessible surface: 568.752  Positive charged surface: 416.509  Negative charged surface: 152.243  Volume: 316
  Hydrophobic surface: 492.994  Hydrophilic surface: 75.758
 
 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


MMs03019915
PUBCHEM-ZINC03604170