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IBS-ZINC04899110

 MMsINC code: MMs01906335
Type: Ionized
Formula: C18H19Cl2N2O+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C\C(=N\O)\C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C18H18Cl2N2O/c1-11-16(22-23)10-17(12-2-6-14(19)7-3-12)21-18(11)13-4-8-15(20)9-5-13/h2-9,11,17-18,21,23H,10H2,1H3/p+1/b22-16-/t11-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.269 g/mol  logS: -4.59849  SlogP: 4.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174452  Sterimol/B1: 1.98873  Sterimol/B2: 4.92338  Sterimol/B3: 5.77944
  Sterimol/B4: 6.99353  Sterimol/L: 16.4351 
 
 Surface and Volume Properties
  Accessible surface: 591.821  Positive charged surface: 277.447  Negative charged surface: 314.374  Volume: 324.625
  Hydrophobic surface: 491.248  Hydrophilic surface: 100.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01906334
IBS-ZINC04899110