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ENAMINE-ZINC06649445

 MMsINC code: MMs01690678
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(CC)c1ccc(N2CC(CC2=O)C(=O)Nc2c3ncccc3ccc2)cc1
InChI:   InChI=1/C22H21N3O3/c1-2-28-18-10-8-17(9-11-18)25-14-16(13-20(25)26)22(27)24-19-7-3-5-15-6-4-12-23-21(15)19/h3-12,16H,2,13-14H2,1H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.23078  SlogP: 3.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142569  Sterimol/B1: 2.38183  Sterimol/B2: 3.97661  Sterimol/B3: 4.91669
  Sterimol/B4: 4.98054  Sterimol/L: 21.6412 
 
 Surface and Volume Properties
  Accessible surface: 655.147  Positive charged surface: 426.828  Negative charged surface: 223.344  Volume: 357.875
  Hydrophobic surface: 544.44  Hydrophilic surface: 110.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.