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IBS-ZINC02421967

 MMsINC code: MMs01858774
Type: Neutral
Formula: C24H27N5O5
SMILES:   O(CC(O)Cn1c2c(nc1Nc1cc(ccc1)C)N(C)C(=O)N(C)C2=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H27N5O5/c1-15-6-5-7-16(12-15)25-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)13-17(30)14-34-19-10-8-18(33-4)9-11-19/h5-12,17,30H,13-14H2,1-4H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.51 g/mol  logS: -5.07687  SlogP: 3.29182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465702  Sterimol/B1: 2.20418  Sterimol/B2: 3.65379  Sterimol/B3: 3.88173
  Sterimol/B4: 13.8689  Sterimol/L: 19.3184 
 
 Surface and Volume Properties
  Accessible surface: 774.863  Positive charged surface: 555.711  Negative charged surface: 219.153  Volume: 436.875
  Hydrophobic surface: 641.226  Hydrophilic surface: 133.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.