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NCID-ZINC04773965

 MMsINC code: MMs02403615
Type: Neutral
Formula: C18H27Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(N)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)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.337 g/mol  logS: -3.27465  SlogP: 0.88057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122937  Sterimol/B1: 2.08622  Sterimol/B2: 4.93195  Sterimol/B3: 5.47262
  Sterimol/B4: 10.8125  Sterimol/L: 16.7232 
 
 Surface and Volume Properties
  Accessible surface: 721.874  Positive charged surface: 433.97  Negative charged surface: 287.904  Volume: 388.25
  Hydrophobic surface: 383.812  Hydrophilic surface: 338.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02403616
NCID-ZINC04773965