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PUBCHEM-ZINC03038837

 MMsINC code: MMs02984323
Type: Neutral
Formula: C21H29ClN2O2
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCCC1)c1ccc(cc1)C)C1CC1
InChI:   InChI=1/C21H29ClN2O2/c1-15-8-10-16(11-9-15)20(24(18-12-13-18)19(25)14-22)21(26)23-17-6-4-2-3-5-7-17/h8-11,17-18,20H,2-7,12-14H2,1H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.928 g/mol  logS: -5.37553  SlogP: 4.20042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163523  Sterimol/B1: 2.33228  Sterimol/B2: 4.14192  Sterimol/B3: 4.25256
  Sterimol/B4: 11.2927  Sterimol/L: 14.5452 
 
 Surface and Volume Properties
  Accessible surface: 638.935  Positive charged surface: 399.545  Negative charged surface: 239.391  Volume: 374.375
  Hydrophobic surface: 495.633  Hydrophilic surface: 143.302
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.