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ANALYTICONDISCOVERY-ZINC05399373

 MMsINC code: MMs00036318
Type: Neutral
Formula: C29H27N5O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ncccc3)C2)=CC=C1NCc1ccc(cc1)-c1ncc
cc1
InChI:   InChI=1/C29H27N5O2/c35-28(25-6-2-4-14-31-25)33-17-21-15-23(19-33)27-12-11-26(29(36)34(27)18-21)32-16-20-7-9-22(10-8-20)24-5-1-3-13-30-24/h1-14,21,23,32H,15-19H2/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.568 g/mol  logS: -4.6821  SlogP: 3.9017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622142  Sterimol/B1: 3.06844  Sterimol/B2: 4.92805  Sterimol/B3: 5.45592
  Sterimol/B4: 7.09633  Sterimol/L: 20.0867 
 
 Surface and Volume Properties
  Accessible surface: 754.142  Positive charged surface: 507.766  Negative charged surface: 241.182  Volume: 458.875
  Hydrophobic surface: 664.805  Hydrophilic surface: 89.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.