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SIAL-ZINC05397204

 MMsINC code: MMs03931441
Type: Tautomer
Formula: C20H25N3O2
SMILES:   O=C1C2C(=NC3=C(C2c2[nH]cnc2)C(=O)CC(C3)(C)C)CC(C1)(C)C
InChI:   InChI=1/C20H25N3O2/c1-19(2)5-11-16(14(24)7-19)18(13-9-21-10-22-13)17-12(23-11)6-20(3,4)8-15(17)25/h9-10,16,18H,5-8H2,1-4H3,(H,21,22)/t16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=72.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -3.91649  SlogP: 3.5964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139537  Sterimol/B1: 2.89238  Sterimol/B2: 3.05842  Sterimol/B3: 4.52529
  Sterimol/B4: 9.14879  Sterimol/L: 13.7088 
 
 Surface and Volume Properties
  Accessible surface: 554.516  Positive charged surface: 396.901  Negative charged surface: 157.615  Volume: 333
  Hydrophobic surface: 392.941  Hydrophilic surface: 161.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03931439
SIAL-ZINC05397204