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NCID-ZINC05822459

 MMsINC code: MMs02502400
Type: Neutral
Formula: C24H23N5O5
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C(N)C)C2=O)C(O)(C
C)C1=O
InChI:   InChI=1/C24H23N5O5/c1-3-24(33)17-8-19-20-15(10-29(19)22(31)16(17)11-34-23(24)32)14(9-26-28-21(30)12(2)25)13-6-4-5-7-18(13)27-20/h4-9,12,33H,3,10-11,25H2,1-2H3,(H,28,30)/b26-9-/t12-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.478 g/mol  logS: -4.82148  SlogP: 0.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148327  Sterimol/B1: 2.69043  Sterimol/B2: 6.23121  Sterimol/B3: 6.43299
  Sterimol/B4: 7.61399  Sterimol/L: 15.3955 
 
 Surface and Volume Properties
  Accessible surface: 704.177  Positive charged surface: 421.524  Negative charged surface: 278.57  Volume: 411.125
  Hydrophobic surface: 394.879  Hydrophilic surface: 309.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02502401
NCID-ZINC05822459