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ASINEX-ZINC04904013

 MMsINC code: MMs00400120
Type: Ionized
Formula: C18H23ClN3O3+
SMILES:   Clc1ccc(cc1)C\1N(CCN2CC[NH2+]CC2)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C18H22ClN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,23H,6-11H2,1H3/p+1/b15-12-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.853 g/mol  logS: -2.62563  SlogP: 0.5989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118039  Sterimol/B1: 2.32054  Sterimol/B2: 4.26279  Sterimol/B3: 6.09619
  Sterimol/B4: 8.12967  Sterimol/L: 14.5766 
 
 Surface and Volume Properties
  Accessible surface: 612.513  Positive charged surface: 389.547  Negative charged surface: 222.966  Volume: 342.875
  Hydrophobic surface: 442.356  Hydrophilic surface: 170.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00400114
ASINEX-ZINC04904013