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ENAMINE-ZINC06653347

 MMsINC code: MMs01693637
Type: Neutral
Formula: C22H27N3O3
SMILES:   O1C(CN(CC1C)C(=O)CNc1ccccc1C(=O)NCc1ccccc1)C
InChI:   InChI=1/C22H27N3O3/c1-16-14-25(15-17(2)28-16)21(26)13-23-20-11-7-6-10-19(20)22(27)24-12-18-8-4-3-5-9-18/h3-11,16-17,23H,12-15H2,1-2H3,(H,24,27)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.10785  SlogP: 2.9307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382472  Sterimol/B1: 2.37199  Sterimol/B2: 3.6101  Sterimol/B3: 3.64337
  Sterimol/B4: 9.47139  Sterimol/L: 20.1283 
 
 Surface and Volume Properties
  Accessible surface: 688.633  Positive charged surface: 450.174  Negative charged surface: 238.46  Volume: 379.75
  Hydrophobic surface: 564.011  Hydrophilic surface: 124.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.