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PUBCHEM-ZINC03036424

 MMsINC code: MMs02983994
Type: Neutral
Formula: C21H31ClN2O2
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1C)C(CC)C
InChI:   InChI=1/C21H31ClN2O2/c1-4-16(3)24(19(25)14-22)20(18-13-9-8-10-15(18)2)21(26)23-17-11-6-5-7-12-17/h8-10,13,16-17,20H,4-7,11-12,14H2,1-3H3,(H,23,26)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.532 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: 0.174843  Sterimol/B1: 3.74601  Sterimol/B2: 5.46652  Sterimol/B3: 5.76183
  Sterimol/B4: 5.85025  Sterimol/L: 14.9818 
 
 Surface and Volume Properties
  Accessible surface: 612.643  Positive charged surface: 387.491  Negative charged surface: 225.152  Volume: 375
  Hydrophobic surface: 487.749  Hydrophilic surface: 124.894
 
 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.