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ENAMINE-ZINC06199871

 MMsINC code: MMs01659529
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C(=O)c1ccccc1NC(=O)c1nccnc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H27N3O3/c1-14(2)16-9-8-15(3)12-20(16)28-22(27)17-6-4-5-7-18(17)25-21(26)19-13-23-10-11-24-19/h4-7,10-11,13-16,20H,8-9,12H2,1-3H3,(H,25,26)/t15-,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.59181  SlogP: 4.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142559  Sterimol/B1: 3.20553  Sterimol/B2: 3.39963  Sterimol/B3: 5.72372
  Sterimol/B4: 9.79285  Sterimol/L: 14.7785 
 
 Surface and Volume Properties
  Accessible surface: 655.056  Positive charged surface: 474.202  Negative charged surface: 180.853  Volume: 377.5
  Hydrophobic surface: 526.085  Hydrophilic surface: 128.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.