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NCID-ZINC04769349

 MMsINC code: MMs02402110
Type: Neutral
Formula: C23H25N3O3
SMILES:   Oc1c2c(cccc2)c(N=Nc2ccc(cc2)C(OCCN(CC)CC)=O)cc1
InChI:   InChI=1/C23H25N3O3/c1-3-26(4-2)15-16-29-23(28)17-9-11-18(12-10-17)24-25-21-13-14-22(27)20-8-6-5-7-19(20)21/h5-14,27H,3-4,15-16H2,1-2H3/b25-24+

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Potential Energy
Epot(MMFF94)=116.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.72765  SlogP: 5.4594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020579  Sterimol/B1: 2.74395  Sterimol/B2: 4.2234  Sterimol/B3: 5.12165
  Sterimol/B4: 6.35333  Sterimol/L: 20.5419 
 
 Surface and Volume Properties
  Accessible surface: 709.903  Positive charged surface: 436.439  Negative charged surface: 263.253  Volume: 386.25
  Hydrophobic surface: 585.392  Hydrophilic surface: 124.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02402111
NCID-ZINC04769349