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CHEMBLOCK-ZINC04723425

 MMsINC code: MMs00574003
Type: Ionized
Formula: C22H29ClN3O3+
SMILES:   Clc1cc(N2C(=O)C([NH+]3CCC(CC3)C(=O)N3CCC(CC3)C)CC2=O)ccc1
InChI:   InChI=1/C22H28ClN3O3/c1-15-5-9-25(10-6-15)21(28)16-7-11-24(12-8-16)19-14-20(27)26(22(19)29)18-4-2-3-17(23)13-18/h2-4,13,15-16,19H,5-12,14H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -4.15165  SlogP: 1.5253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064745  Sterimol/B1: 3.22539  Sterimol/B2: 3.28764  Sterimol/B3: 4.2878
  Sterimol/B4: 7.38439  Sterimol/L: 19.349 
 
 Surface and Volume Properties
  Accessible surface: 681.302  Positive charged surface: 439.556  Negative charged surface: 241.746  Volume: 400.125
  Hydrophobic surface: 560.134  Hydrophilic surface: 121.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00574002
CHEMBLOCK-ZINC04723425