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NCID-ZINC06004954

 MMsINC code: MMs02515652
Type: Ionized
Formula: C18H28N3O+
SMILES:   O=C1N\C(=C/c2[nH]c(C)c(C(CC[NH3+])C)c2C)\C(CC)=C1C
InChI:   InChI=1/C18H27N3O/c1-6-14-11(3)18(22)21-16(14)9-15-12(4)17(13(5)20-15)10(2)7-8-19/h9-10,20H,6-8,19H2,1-5H3,(H,21,22)/p+1/b16-9-/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -2.79515  SlogP: 2.56424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083369  Sterimol/B1: 2.29852  Sterimol/B2: 3.17451  Sterimol/B3: 4.42906
  Sterimol/B4: 7.58159  Sterimol/L: 17.0364 
 
 Surface and Volume Properties
  Accessible surface: 600.686  Positive charged surface: 439.206  Negative charged surface: 161.481  Volume: 326.875
  Hydrophobic surface: 396.281  Hydrophilic surface: 204.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs02515651
NCID-ZINC06004954