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PUBCHEM-ZINC04398319

 MMsINC code: MMs03118922
Type: Ionized
Formula: C17H18N3+
SMILES:   [NH2+]1Cc2cc(ccc2NCC1Cc1ccccc1)C#N
InChI:   InChI=1/C17H17N3/c18-10-14-6-7-17-15(8-14)11-19-16(12-20-17)9-13-4-2-1-3-5-13/h1-8,16,19-20H,9,11-12H2/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.352 g/mol  logS: -3.22659  SlogP: 1.92485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798572  Sterimol/B1: 3.40935  Sterimol/B2: 3.76053  Sterimol/B3: 4.16453
  Sterimol/B4: 5.73509  Sterimol/L: 15.7649 
 
 Surface and Volume Properties
  Accessible surface: 526.856  Positive charged surface: 337.07  Negative charged surface: 189.786  Volume: 277.25
  Hydrophobic surface: 393.85  Hydrophilic surface: 133.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03118921
PUBCHEM-ZINC04398319