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SIAL-ZINC02561013

 MMsINC code: MMs03914524
Type: Ionized
Formula: C21H22N3O2+
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C[NH3+])Cc1ccccc1
InChI:   InChI=1/C21H21N3O2/c22-14-20(25)24-19(12-15-6-2-1-3-7-15)21(26)23-18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19H,12,14,22H2,(H,23,26)(H,24,25)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -5.13376  SlogP: 1.74767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350883  Sterimol/B1: 2.92129  Sterimol/B2: 3.15187  Sterimol/B3: 3.45927
  Sterimol/B4: 8.92853  Sterimol/L: 18.3021 
 
 Surface and Volume Properties
  Accessible surface: 636.819  Positive charged surface: 398.043  Negative charged surface: 229.529  Volume: 352.125
  Hydrophobic surface: 496.331  Hydrophilic surface: 140.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03914523
SIAL-ZINC02561013