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NCID-ZINC04773963

 MMsINC code: MMs02403612
Type: Ionized
Formula: C18H28Cl2N3O4+
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C([NH3+])CO)C(OCC)=O
InChI:   InChI=1/C18H27Cl2N3O4/c1-2-27-18(26)16(22-17(25)15(21)12-24)11-13-3-5-14(6-4-13)23(9-7-19)10-8-20/h3-6,15-16,24H,2,7-12,21H2,1H3,(H,22,25)/p+1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.345 g/mol  logS: -3.25026  SlogP: 0.16377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124391  Sterimol/B1: 2.26912  Sterimol/B2: 4.2569  Sterimol/B3: 4.79698
  Sterimol/B4: 11.5073  Sterimol/L: 15.2473 
 
 Surface and Volume Properties
  Accessible surface: 722.523  Positive charged surface: 448.06  Negative charged surface: 274.463  Volume: 390.5
  Hydrophobic surface: 382.02  Hydrophilic surface: 340.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02403611
NCID-ZINC04773963