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ENAMINE-ZINC05443019

 MMsINC code: MMs01612868
Type: Neutral
Formula: C21H24N2O3
SMILES:   O=C1N(CCC(=O)NC2CCCc3c2cccc3)C(=O)C2C1CC=CC2
InChI:   InChI=1/C21H24N2O3/c24-19(22-18-11-5-7-14-6-1-2-8-15(14)18)12-13-23-20(25)16-9-3-4-10-17(16)21(23)26/h1-4,6,8,16-18H,5,7,9-13H2,(H,22,24)/t16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.84798  SlogP: 2.61697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659687  Sterimol/B1: 2.42233  Sterimol/B2: 3.93195  Sterimol/B3: 4.30476
  Sterimol/B4: 7.29523  Sterimol/L: 17.0373 
 
 Surface and Volume Properties
  Accessible surface: 612.189  Positive charged surface: 396.451  Negative charged surface: 215.737  Volume: 342.25
  Hydrophobic surface: 476.006  Hydrophilic surface: 136.183
 
 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.