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ASINEX-ZINC00666458

 MMsINC code: MMs00147123
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C23H27N3O3/c1-4-26(5-2)19-13-11-18(12-14-19)21-20(16(3)24-23(28)25-21)22(27)29-15-17-9-7-6-8-10-17/h6-14,21H,4-5,15H2,1-3H3,(H2,24,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.86729  SlogP: 4.266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146395  Sterimol/B1: 2.42632  Sterimol/B2: 3.63456  Sterimol/B3: 4.40977
  Sterimol/B4: 11.2486  Sterimol/L: 13.9165 
 
 Surface and Volume Properties
  Accessible surface: 636.166  Positive charged surface: 404.897  Negative charged surface: 231.269  Volume: 393.25
  Hydrophobic surface: 459.565  Hydrophilic surface: 176.601
 
 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.