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CHEMSTAR-ZINC04155455

 MMsINC code: MMs01109297
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N/NC(=O)Cc1c2c(ccc1)cccc2)/C)C1CCCCC1
InChI:   InChI=1/C27H29N3O2/c1-19(22-13-8-15-24(17-22)28-27(32)21-10-3-2-4-11-21)29-30-26(31)18-23-14-7-12-20-9-5-6-16-25(20)23/h5-9,12-17,21H,2-4,10-11,18H2,1H3,(H,28,32)(H,30,31)/b29-19-

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Potential Energy
Epot(MMFF94)=141.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -7.84027  SlogP: 5.44147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492712  Sterimol/B1: 2.28997  Sterimol/B2: 3.66873  Sterimol/B3: 6.39754
  Sterimol/B4: 7.30076  Sterimol/L: 22.236 
 
 Surface and Volume Properties
  Accessible surface: 755.21  Positive charged surface: 477.687  Negative charged surface: 269.826  Volume: 432.625
  Hydrophobic surface: 671.8  Hydrophilic surface: 83.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.