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ENAMINE-ZINC06604786

 MMsINC code: MMs01684568
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C(=O)c1cc2CCCCc2cc1)CC(=O)NC1(CCCCC1)C#N
InChI:   InChI=1/C20H24N2O3/c21-14-20(10-4-1-5-11-20)22-18(23)13-25-19(24)17-9-8-15-6-2-3-7-16(15)12-17/h8-9,12H,1-7,10-11,13H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -5.66393  SlogP: 3.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237265  Sterimol/B1: 3.28313  Sterimol/B2: 3.44289  Sterimol/B3: 4.39637
  Sterimol/B4: 5.08151  Sterimol/L: 19.4471 
 
 Surface and Volume Properties
  Accessible surface: 620.09  Positive charged surface: 415.436  Negative charged surface: 204.654  Volume: 335.5
  Hydrophobic surface: 497.083  Hydrophilic surface: 123.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.