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CHEMSTAR-ZINC04155216

 MMsINC code: MMs01109203
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N/NC(=O)Cc1c2c(ccc1)cccc2)/C)C1CCCCC1
InChI:   InChI=1/C27H29N3O2/c1-19(20-14-16-24(17-15-20)28-27(32)22-9-3-2-4-10-22)29-30-26(31)18-23-12-7-11-21-8-5-6-13-25(21)23/h5-8,11-17,22H,2-4,9-10,18H2,1H3,(H,28,32)(H,30,31)/b29-19-

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Potential Energy
Epot(MMFF94)=147.366 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: 0.0504261  Sterimol/B1: 2.24598  Sterimol/B2: 2.96244  Sterimol/B3: 5.93685
  Sterimol/B4: 9.71399  Sterimol/L: 21.3376 
 
 Surface and Volume Properties
  Accessible surface: 753.921  Positive charged surface: 475.298  Negative charged surface: 270.119  Volume: 430
  Hydrophobic surface: 667.475  Hydrophilic surface: 86.446
 
 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.