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CHEMBLOCK-ZINC01422123

 MMsINC code: MMs00518969
Type: Neutral
Formula: C22H33N3O3
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1)CN(C(C)C)C(C)C)c1cc(ccc1C)C
InChI:   InChI=1/C22H33N3O3/c1-8-28-21(26)19-18(12-25(13(2)3)14(4)5)23-22(27)24-20(19)17-11-15(6)9-10-16(17)7/h9-11,13-14,20H,8,12H2,1-7H3,(H2,23,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.99198  SlogP: 3.68884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283987  Sterimol/B1: 2.28925  Sterimol/B2: 4.97043  Sterimol/B3: 5.25805
  Sterimol/B4: 10.5578  Sterimol/L: 12.9923 
 
 Surface and Volume Properties
  Accessible surface: 636.706  Positive charged surface: 415.799  Negative charged surface: 220.907  Volume: 396
  Hydrophobic surface: 454.551  Hydrophilic surface: 182.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00518970
CHEMBLOCK-ZINC01422123