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IBS-ZINC02388508

 MMsINC code: MMs01848739
Type: Neutral
Formula: C23H23N5O3
SMILES:   O(C)c1cc(ccc1OC)Cn1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3
InChI:   InChI=1/C23H23N5O3/c1-4-11-25-23(29)19-20-22(27-16-8-6-5-7-15(16)26-20)28(21(19)24)13-14-9-10-17(30-2)18(12-14)31-3/h4-10,12H,1,11,13,24H2,2-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -5.08957  SlogP: 3.4144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2095  Sterimol/B1: 2.22416  Sterimol/B2: 7.08103  Sterimol/B3: 7.52068
  Sterimol/B4: 7.85045  Sterimol/L: 14.4968 
 
 Surface and Volume Properties
  Accessible surface: 730.978  Positive charged surface: 491.264  Negative charged surface: 239.714  Volume: 396.5
  Hydrophobic surface: 528.772  Hydrophilic surface: 202.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.