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PUBCHEM-ZINC03036094

 MMsINC code: MMs02983884
Type: Neutral
Formula: C21H31ClN2O2
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)C(CC)C
InChI:   InChI=1/C21H31ClN2O2/c1-4-16(3)24(19(25)14-22)20(17-12-10-15(2)11-13-17)21(26)23-18-8-6-5-7-9-18/h10-13,16,18,20H,4-9,14H2,1-3H3,(H,23,26)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.944 g/mol  logS: -5.16412  SlogP: 4.44642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185501  Sterimol/B1: 2.50515  Sterimol/B2: 2.72969  Sterimol/B3: 8.16833
  Sterimol/B4: 8.22067  Sterimol/L: 15.1612 
 
 Surface and Volume Properties
  Accessible surface: 629.403  Positive charged surface: 399.307  Negative charged surface: 230.096  Volume: 375.375
  Hydrophobic surface: 489.131  Hydrophilic surface: 140.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.