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IFLAB-ZINC02700752

 MMsINC code: MMs01996091
Type: Neutral
Formula: C22H18N4O2
SMILES:   O(N=C1c2c(-c3c1cccc3)cccc2)CC(O)Cn1nnc2c1cccc2
InChI:   InChI=1/C22H18N4O2/c27-15(13-26-21-12-6-5-11-20(21)23-25-26)14-28-24-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,15,27H,13-14H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=112.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -5.72371  SlogP: 3.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432037  Sterimol/B1: 3.56921  Sterimol/B2: 3.99684  Sterimol/B3: 4.71051
  Sterimol/B4: 7.6062  Sterimol/L: 19.1351 
 
 Surface and Volume Properties
  Accessible surface: 645.046  Positive charged surface: 348.271  Negative charged surface: 285.25  Volume: 353.75
  Hydrophobic surface: 538.731  Hydrophilic surface: 106.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.