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ENAMINE-ZINC03378242

 MMsINC code: MMs01405262
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C(N1CCc2c(C1)cccc2)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H23N3O2/c1-15(26)24-21(12-18-13-23-20-9-5-4-8-19(18)20)22(27)25-11-10-16-6-2-3-7-17(16)14-25/h2-9,13,21,23H,10-12,14H2,1H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.90809  SlogP: 3.06634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571344  Sterimol/B1: 2.27905  Sterimol/B2: 2.36906  Sterimol/B3: 4.63922
  Sterimol/B4: 8.37611  Sterimol/L: 17.052 
 
 Surface and Volume Properties
  Accessible surface: 598.19  Positive charged surface: 365.998  Negative charged surface: 229.274  Volume: 355.5
  Hydrophobic surface: 495.586  Hydrophilic surface: 102.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.