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COMGENEX-ZINC06801514

 MMsINC code: MMs01210869
Type: Neutral
Formula: C22H31ClN3O3+
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C22H30ClN3O3/c1-16-6-8-22(9-7-16)26(20(27)17-4-3-5-18(23)14-17)19(15-29-22)21(28)25-12-10-24(2)11-13-25/h3-5,14,16,19H,6-13,15H2,1-2H3/p+1/t16-,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -4.58203  SlogP: 1.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11756  Sterimol/B1: 3.648  Sterimol/B2: 3.86458  Sterimol/B3: 4.66997
  Sterimol/B4: 6.39252  Sterimol/L: 17.174 
 
 Surface and Volume Properties
  Accessible surface: 636.336  Positive charged surface: 466.393  Negative charged surface: 169.943  Volume: 409.375
  Hydrophobic surface: 535.243  Hydrophilic surface: 101.093
 
 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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Ions/Tautomers related molecules


MMs01210870
COMGENEX-ZINC06801514