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PUBCHEM-ZINC05310056

 MMsINC code: MMs03236869
Type: Neutral
Formula: C18H21N3O
SMILES:   Oc1ccc(cc1C(n1nnc2c1cccc2)CCCC)C
InChI:   InChI=1/C18H21N3O/c1-3-4-8-16(14-12-13(2)10-11-18(14)22)21-17-9-6-5-7-15(17)19-20-21/h5-7,9-12,16,22H,3-4,8H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -4.48996  SlogP: 4.32042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229716  Sterimol/B1: 2.13333  Sterimol/B2: 3.89414  Sterimol/B3: 4.71781
  Sterimol/B4: 9.46146  Sterimol/L: 14.0234 
 
 Surface and Volume Properties
  Accessible surface: 564.425  Positive charged surface: 337.307  Negative charged surface: 227.118  Volume: 302.875
  Hydrophobic surface: 459.226  Hydrophilic surface: 105.199
 
 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: no related molecules available.