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PHARMEK-ZINC01873390

 MMsINC code: MMs02623617
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C(N)CC(C)C)C2)=CC=C1
InChI:   InChI=1/C17H25N3O2/c1-11(2)6-14(18)17(22)19-8-12-7-13(10-19)15-4-3-5-16(21)20(15)9-12/h3-5,11-14H,6-10,18H2,1-2H3/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.53277  SlogP: 1.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231572  Sterimol/B1: 2.95296  Sterimol/B2: 4.63249  Sterimol/B3: 5.5031
  Sterimol/B4: 5.61493  Sterimol/L: 13.2348 
 
 Surface and Volume Properties
  Accessible surface: 506.763  Positive charged surface: 355.899  Negative charged surface: 150.864  Volume: 300.5
  Hydrophobic surface: 368.079  Hydrophilic surface: 138.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02623618
PHARMEK-ZINC01873390