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ASINEX-ZINC00666462

 MMsINC code: MMs00147124
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3162 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: 0.184683  Sterimol/B1: 1.969  Sterimol/B2: 2.47452  Sterimol/B3: 6.3387
  Sterimol/B4: 10.0911  Sterimol/L: 14.0052 
 
 Surface and Volume Properties
  Accessible surface: 635.048  Positive charged surface: 413.94  Negative charged surface: 221.108  Volume: 392.125
  Hydrophobic surface: 461.727  Hydrophilic surface: 173.321
 
 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.