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IBS-ZINC02246873

 MMsINC code: MMs01814402
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(CCCn1c2nc3c(nc2c(C(=O)Nc2cc(C)c(cc2)C)c1N)cccc3)C
InChI:   InChI=1/C23H25N5O2/c1-14-9-10-16(13-15(14)2)25-23(29)19-20-22(28(21(19)24)11-6-12-30-3)27-18-8-5-4-7-17(18)26-20/h4-5,7-10,13H,6,11-12,24H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -5.84079  SlogP: 4.33874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612296  Sterimol/B1: 3.34473  Sterimol/B2: 4.49717  Sterimol/B3: 5.95913
  Sterimol/B4: 8.85711  Sterimol/L: 18.4967 
 
 Surface and Volume Properties
  Accessible surface: 727.687  Positive charged surface: 486.611  Negative charged surface: 241.076  Volume: 394.875
  Hydrophobic surface: 596.007  Hydrophilic surface: 131.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.