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PUBCHEM-ZINC05918026

 MMsINC code: MMs03443206
Type: Neutral
Formula: C18H25ClN2O2
SMILES:   Clc1cc(C)c(OC(C(=O)NN=C2CCC(CC2)CC)C)cc1
InChI:   InChI=1/C18H25ClN2O2/c1-4-14-5-8-16(9-6-14)20-21-18(22)13(3)23-17-10-7-15(19)11-12(17)2/h7,10-11,13-14H,4-6,8-9H2,1-3H3,(H,21,22)/b20-16-/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.863 g/mol  logS: -5.22972  SlogP: 4.48812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328021  Sterimol/B1: 2.92678  Sterimol/B2: 3.62303  Sterimol/B3: 3.62411
  Sterimol/B4: 6.10822  Sterimol/L: 19.5488 
 
 Surface and Volume Properties
  Accessible surface: 625.308  Positive charged surface: 378.893  Negative charged surface: 246.414  Volume: 331
  Hydrophobic surface: 522.695  Hydrophilic surface: 102.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.