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NCID-ZINC04830607

 MMsINC code: MMs02410761
Type: Neutral
Formula: C19H30Cl2N2O3
SMILES:   ClCCN(CCCl)c1cc(ccc1O)CC(N)C(OCCCCCC)=O
InChI:   InChI=1/C19H30Cl2N2O3/c1-2-3-4-5-12-26-19(25)16(22)13-15-6-7-18(24)17(14-15)23(10-8-20)11-9-21/h6-7,14,16,24H,2-5,8-13,22H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.366 g/mol  logS: -4.6901  SlogP: 3.66947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0703467  Sterimol/B1: 3.78275  Sterimol/B2: 5.07062  Sterimol/B3: 6.41244
  Sterimol/B4: 7.40203  Sterimol/L: 19.4178 
 
 Surface and Volume Properties
  Accessible surface: 738.858  Positive charged surface: 467.665  Negative charged surface: 271.193  Volume: 391.375
  Hydrophobic surface: 448.908  Hydrophilic surface: 289.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.