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CHEMBRIDGE-ZINC01193410

 MMsINC code: MMs00685141
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C1N2C(C3CC(CN(C3)C3CCN(CC3)C)C2)=CC=C1
InChI:   InChI=1/C17H25N3O/c1-18-7-5-15(6-8-18)19-10-13-9-14(12-19)16-3-2-4-17(21)20(16)11-13/h2-4,13-15H,5-12H2,1H3/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=59.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -1.56357  SlogP: 1.3146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153996  Sterimol/B1: 3.96045  Sterimol/B2: 4.30725  Sterimol/B3: 4.36278
  Sterimol/B4: 5.40847  Sterimol/L: 13.2951 
 
 Surface and Volume Properties
  Accessible surface: 503.52  Positive charged surface: 407.434  Negative charged surface: 96.0863  Volume: 291.5
  Hydrophobic surface: 462.33  Hydrophilic surface: 41.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00685142
CHEMBRIDGE-ZINC01193410