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NCID-ZINC04774391

 MMsINC code: MMs02403785
Type: Neutral
Formula: C19H29Cl2N3O3
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(N)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C19H29Cl2N3O3/c1-13(2)11-17(19(26)27)23-18(25)16(22)12-14-3-5-15(6-4-14)24(9-7-20)10-8-21/h3-6,13,16-17H,7-12,22H2,1-2H3,(H,23,25)(H,26,27)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.365 g/mol  logS: -4.29707  SlogP: 2.45587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604645  Sterimol/B1: 3.15307  Sterimol/B2: 3.86199  Sterimol/B3: 4.33405
  Sterimol/B4: 7.67804  Sterimol/L: 18.0049 
 
 Surface and Volume Properties
  Accessible surface: 709.768  Positive charged surface: 396.728  Negative charged surface: 313.04  Volume: 394.875
  Hydrophobic surface: 354.206  Hydrophilic surface: 355.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.