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IBS-ZINC03985246

 MMsINC code: MMs01873482
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCc3[nH]c4c(n3)cccc4)C2)=CC=C1
InChI:   InChI=1/C21H22N4O2/c26-20(9-8-19-22-16-4-1-2-5-17(16)23-19)24-11-14-10-15(13-24)18-6-3-7-21(27)25(18)12-14/h1-7,14-15H,8-13H2,(H,22,23)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -3.2448  SlogP: 2.25607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123432  Sterimol/B1: 3.81831  Sterimol/B2: 4.50752  Sterimol/B3: 4.90856
  Sterimol/B4: 5.06586  Sterimol/L: 16.1229 
 
 Surface and Volume Properties
  Accessible surface: 601.638  Positive charged surface: 402.082  Negative charged surface: 199.556  Volume: 345.375
  Hydrophobic surface: 498.233  Hydrophilic surface: 103.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.