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ENAMINE-ZINC03604673

 MMsINC code: MMs01522101
Type: Neutral
Formula: C20H24N2O3
SMILES:   O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)C2C1CCCC2
InChI:   InChI=1/C20H24N2O3/c23-18(21-17-11-5-7-13-6-1-2-8-14(13)17)12-22-19(24)15-9-3-4-10-16(15)20(22)25/h1-2,6,8,15-17H,3-5,7,9-12H2,(H,21,23)/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.13038  SlogP: 2.45087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467943  Sterimol/B1: 2.49717  Sterimol/B2: 3.30912  Sterimol/B3: 3.71379
  Sterimol/B4: 7.49925  Sterimol/L: 16.4914 
 
 Surface and Volume Properties
  Accessible surface: 581.454  Positive charged surface: 395.287  Negative charged surface: 186.167  Volume: 329.5
  Hydrophobic surface: 488.478  Hydrophilic surface: 92.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.