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IFLAB-ZINC02703834

 MMsINC code: MMs01996571
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1N2C(=NC=3N(CC(C)C)C(=N)C(=CC1=3)C(=O)Nc1cc(ccc1)C)C=CC=C
2
InChI:   InChI=1/C23H23N5O2/c1-14(2)13-28-20(24)17(22(29)25-16-8-6-7-15(3)11-16)12-18-21(28)26-19-9-4-5-10-27(19)23(18)30/h4-12,14,24H,13H2,1-3H3,(H,25,29)/b24-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.98488  SlogP: 3.34459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694033  Sterimol/B1: 2.51582  Sterimol/B2: 5.25567  Sterimol/B3: 5.4966
  Sterimol/B4: 6.33518  Sterimol/L: 19.2384 
 
 Surface and Volume Properties
  Accessible surface: 665.768  Positive charged surface: 399.348  Negative charged surface: 266.42  Volume: 384.375
  Hydrophobic surface: 500.612  Hydrophilic surface: 165.156
 
 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.