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PUBCHEM-ZINC02559931

 MMsINC code: MMs02901014
Type: Ionized
Formula: C16H21IN3O2+
SMILES:   Ic1c2c([nH]c1C#N)cccc2OCC(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.267 g/mol  logS: -3.74217  SlogP: 1.74578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389422  Sterimol/B1: 2.41766  Sterimol/B2: 4.30021  Sterimol/B3: 4.78833
  Sterimol/B4: 6.59517  Sterimol/L: 17.1671 
 
 Surface and Volume Properties
  Accessible surface: 593.664  Positive charged surface: 340.248  Negative charged surface: 248.978  Volume: 328.25
  Hydrophobic surface: 405.622  Hydrophilic surface: 188.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02901013
PUBCHEM-ZINC02559931