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IFLAB-ZINC04135917

 MMsINC code: MMs02020119
Type: Neutral
Formula: C22H18N4O3
SMILES:   O(C)c1ccc2c(cccc2)c1-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C22H18N4O3/c1-29-20-11-8-15-4-2-3-5-17(15)21(20)18-12-19(25-24-18)22(28)26-23-13-14-6-9-16(27)10-7-14/h2-13,27H,1H3,(H,24,25)(H,26,28)/b23-13+

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Potential Energy
Epot(MMFF94)=120.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -6.0886  SlogP: 3.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191302  Sterimol/B1: 2.20036  Sterimol/B2: 2.46206  Sterimol/B3: 3.70048
  Sterimol/B4: 9.50991  Sterimol/L: 21.1562 
 
 Surface and Volume Properties
  Accessible surface: 674.691  Positive charged surface: 409.389  Negative charged surface: 255.032  Volume: 359.625
  Hydrophobic surface: 488.745  Hydrophilic surface: 185.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.