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IBS-ZINC02193545

 MMsINC code: MMs01798122
Type: Neutral
Formula: C22H21N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)NCC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C22H21N5O3/c1-14-8-10-16(11-9-14)17(28)12-23-21-24-19-18(20(29)25-22(30)26(19)2)27(21)13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,23,24)(H,25,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -5.53359  SlogP: 3.10062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507615  Sterimol/B1: 3.40555  Sterimol/B2: 4.12776  Sterimol/B3: 5.99937
  Sterimol/B4: 6.715  Sterimol/L: 17.3213 
 
 Surface and Volume Properties
  Accessible surface: 672.134  Positive charged surface: 419.704  Negative charged surface: 252.43  Volume: 377.375
  Hydrophobic surface: 495.323  Hydrophilic surface: 176.811
 
 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.