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PUBCHEM-ZINC03038390

 MMsINC code: MMs02984273
Type: Neutral
Formula: C21H30Cl2N2O2
SMILES:   Clc1ccc(cc1)C(N(C(=O)CCl)CCCC)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C21H30Cl2N2O2/c1-3-4-13-25(19(26)14-22)20(16-7-9-17(23)10-8-16)21(27)24-18-11-5-15(2)6-12-18/h7-10,15,18,20H,3-6,11-14H2,1-2H3,(H,24,27)/t15-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.389 g/mol  logS: -6.12772  SlogP: 5.039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120834  Sterimol/B1: 2.67223  Sterimol/B2: 2.93071  Sterimol/B3: 7.74762
  Sterimol/B4: 8.97009  Sterimol/L: 17.996 
 
 Surface and Volume Properties
  Accessible surface: 694.036  Positive charged surface: 418.109  Negative charged surface: 275.928  Volume: 398
  Hydrophobic surface: 542.252  Hydrophilic surface: 151.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.