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IFLAB-ZINC04314875

 MMsINC code: MMs02039054
Type: Neutral
Formula: C22H21N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)NCCc1ccccc1)C
InChI:   InChI=1/C22H21N5O3/c1-26-19-18(20(29)25-22(26)30)27(14-17(28)16-10-6-3-7-11-16)21(24-19)23-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(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)=22.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -5.12114  SlogP: 2.98657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820674  Sterimol/B1: 2.89126  Sterimol/B2: 3.38362  Sterimol/B3: 4.22359
  Sterimol/B4: 11.3284  Sterimol/L: 17.2243 
 
 Surface and Volume Properties
  Accessible surface: 696.132  Positive charged surface: 433.927  Negative charged surface: 262.205  Volume: 378.875
  Hydrophobic surface: 525.419  Hydrophilic surface: 170.713
 
 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.