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IBS-ZINC02440024

 MMsINC code: MMs01865081
Type: Neutral
Formula: C23H25N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCc4ncccc4)c3oc1nc2CCC
InChI:   InChI=1/C23H25N5O2/c1-4-7-17-16-12-29-23(2,3)10-15(16)18-19-20(30-22(18)28-17)21(27-13-26-19)25-11-14-8-5-6-9-24-14/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.81018  SlogP: 5.11464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421525  Sterimol/B1: 2.24768  Sterimol/B2: 3.18664  Sterimol/B3: 4.11702
  Sterimol/B4: 10.5307  Sterimol/L: 18.0042 
 
 Surface and Volume Properties
  Accessible surface: 691.988  Positive charged surface: 505.359  Negative charged surface: 181.457  Volume: 388.875
  Hydrophobic surface: 481.969  Hydrophilic surface: 210.019
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.