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ENAMINE-ZINC03455893

 MMsINC code: MMs01453908
Type: Neutral
Formula: C21H28N2O2
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)CC(C)c1ccccc1
InChI:   InChI=1/C21H28N2O2/c1-17(18-9-4-2-5-10-18)15-21(24)22-16-19(20-11-8-14-25-20)23-12-6-3-7-13-23/h2,4-5,8-11,14,17,19H,3,6-7,12-13,15-16H2,1H3,(H,22,24)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.16113  SlogP: 4.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781066  Sterimol/B1: 2.01805  Sterimol/B2: 4.16662  Sterimol/B3: 5.78659
  Sterimol/B4: 6.36474  Sterimol/L: 17.4513 
 
 Surface and Volume Properties
  Accessible surface: 637.158  Positive charged surface: 428.499  Negative charged surface: 208.659  Volume: 353.625
  Hydrophobic surface: 585.345  Hydrophilic surface: 51.813
 
 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


MMs01453909
ENAMINE-ZINC03455893