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NCID-ZINC05608887

 MMsINC code: MMs02480413
Type: Neutral
Formula: C21H31Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC=O)C(=O)NC(C(C)C)C(OCC)=O
InChI:   InChI=1/C21H31Cl2N3O4/c1-4-30-21(29)19(15(2)3)25-20(28)18(24-14-27)13-16-5-7-17(8-6-16)26(11-9-22)12-10-23/h5-8,14-15,18-19H,4,9-13H2,1-3H3,(H,24,27)(H,25,28)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.402 g/mol  logS: -4.58543  SlogP: 2.33157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387724  Sterimol/B1: 3.1658  Sterimol/B2: 3.8629  Sterimol/B3: 4.18105
  Sterimol/B4: 8.16693  Sterimol/L: 20.281 
 
 Surface and Volume Properties
  Accessible surface: 752.282  Positive charged surface: 456.541  Negative charged surface: 295.741  Volume: 430.875
  Hydrophobic surface: 440.631  Hydrophilic surface: 311.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.