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CHEMBRIDGE-ZINC00656996

 MMsINC code: MMs00638222
Type: Neutral
Formula: C22H19N3O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)c1ccc(N2Cc3c(C2)cccc3)cc1
InChI:   InChI=1/C22H19N3O2/c26-21-11-5-16(6-12-21)13-23-24-22(27)17-7-9-20(10-8-17)25-14-18-3-1-2-4-19(18)15-25/h1-13,26H,14-15H2,(H,24,27)/b23-13+

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Potential Energy
Epot(MMFF94)=174.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -4.99391  SlogP: 4.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118507  Sterimol/B1: 2.097  Sterimol/B2: 3.93906  Sterimol/B3: 4.3428
  Sterimol/B4: 4.45901  Sterimol/L: 22.5491 
 
 Surface and Volume Properties
  Accessible surface: 642.569  Positive charged surface: 375.227  Negative charged surface: 267.342  Volume: 347.375
  Hydrophobic surface: 503.341  Hydrophilic surface: 139.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.