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ENAMINE-ZINC03344090

 MMsINC code: MMs01385005
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C1N(CC(=O)NCCC=2CCCCC=2)C(=O)NC12CCc1c(C2)cccc1
InChI:   InChI=1/C22H27N3O3/c26-19(23-13-11-16-6-2-1-3-7-16)15-25-20(27)22(24-21(25)28)12-10-17-8-4-5-9-18(17)14-22/h4-6,8-9H,1-3,7,10-15H2,(H,23,26)(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.38942  SlogP: 2.47254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560649  Sterimol/B1: 2.45575  Sterimol/B2: 2.91331  Sterimol/B3: 4.85565
  Sterimol/B4: 8.17295  Sterimol/L: 19.4627 
 
 Surface and Volume Properties
  Accessible surface: 668.269  Positive charged surface: 462.566  Negative charged surface: 205.703  Volume: 371
  Hydrophobic surface: 528.161  Hydrophilic surface: 140.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.