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PUBCHEM-ZINC03035238

 MMsINC code: MMs02983707
Type: Neutral
Formula: C21H30Cl2N2O2
SMILES:   Clc1ccc(cc1)C(N(C(=O)CCl)CCC(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H30Cl2N2O2/c1-15(2)12-13-25(19(26)14-22)20(16-8-10-17(23)11-9-16)21(27)24-18-6-4-3-5-7-18/h8-11,15,18,20H,3-7,12-14H2,1-2H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3504 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: 0.133557  Sterimol/B1: 2.39677  Sterimol/B2: 3.91123  Sterimol/B3: 7.9658
  Sterimol/B4: 8.3237  Sterimol/L: 16.9142 
 
 Surface and Volume Properties
  Accessible surface: 687.351  Positive charged surface: 406.129  Negative charged surface: 281.222  Volume: 398.375
  Hydrophobic surface: 537.944  Hydrophilic surface: 149.407
 
 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.