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COMGENEX-ZINC04892378

 MMsINC code: MMs01166415
Type: Ionized
Formula: C19H30Cl2N3O2+
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)C(NC(=O)CCCCC[NH3+])C(C)C
InChI:   InChI=1/C19H29Cl2N3O2/c1-13(2)18(24-17(25)6-4-3-5-10-22)19(26)23-11-9-14-7-8-15(20)12-16(14)21/h7-8,12-13,18H,3-6,9-11,22H2,1-2H3,(H,23,26)(H,24,25)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.374 g/mol  logS: -4.11858  SlogP: 2.59517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352408  Sterimol/B1: 1.99558  Sterimol/B2: 3.7373  Sterimol/B3: 5.38421
  Sterimol/B4: 7.4971  Sterimol/L: 23.1798 
 
 Surface and Volume Properties
  Accessible surface: 732.837  Positive charged surface: 470.892  Negative charged surface: 261.945  Volume: 395.125
  Hydrophobic surface: 545.492  Hydrophilic surface: 187.345
 
 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:


MMs01166414
COMGENEX-ZINC04892378