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PUBCHEM-ZINC06069468

 MMsINC code: MMs03522364
Type: Ionized
Formula: C23H22N3O3-
SMILES:   Oc1ccc2N=C3C(c2c1\N=C(\C(C)C)/C(=O)[O-])=C(C=1C(C=CN(C=1)C)=
C3C)C
InChI:   InChI=1/C23H23N3O3/c1-11(2)20(23(28)29)25-22-17(27)7-6-16-19(22)18-12(3)15-10-26(5)9-8-14(15)13(4)21(18)24-16/h6-11,27H,1-5H3,(H,28,29)/p-1/b25-20-

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Potential Energy
Epot(MMFF94)=125.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -4.85227  SlogP: 3.4033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799107  Sterimol/B1: 3.44572  Sterimol/B2: 3.68676  Sterimol/B3: 3.96515
  Sterimol/B4: 8.6946  Sterimol/L: 14.3721 
 
 Surface and Volume Properties
  Accessible surface: 608.121  Positive charged surface: 366.664  Negative charged surface: 232.515  Volume: 377.375
  Hydrophobic surface: 470.583  Hydrophilic surface: 137.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03522363
PUBCHEM-ZINC06069468