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PUBCHEM-ZINC05929851

 MMsINC code: MMs03448724
Type: Ionized
Formula: C20H21ClN3O+
SMILES:   Clc1cc2nccc(Nc3cc(C[NH2+]C(C=C)C)c(O)cc3)c2cc1
InChI:   InChI=1/C20H20ClN3O/c1-3-13(2)23-12-14-10-16(5-7-20(14)25)24-18-8-9-22-19-11-15(21)4-6-17(18)19/h3-11,13,23,25H,1,12H2,2H3,(H,22,24)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.861 g/mol  logS: -4.50563  SlogP: 4.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401844  Sterimol/B1: 2.32283  Sterimol/B2: 4.14835  Sterimol/B3: 4.79163
  Sterimol/B4: 5.72866  Sterimol/L: 19.4019 
 
 Surface and Volume Properties
  Accessible surface: 643.59  Positive charged surface: 381.712  Negative charged surface: 255.924  Volume: 349
  Hydrophobic surface: 502.001  Hydrophilic surface: 141.589
 
 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:


MMs03448723
PUBCHEM-ZINC05929851