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IBS-ZINC02264464

 MMsINC code: MMs01818500
Type: Ionized
Formula: C20H22N3O2+
SMILES:   O1c2c(C=C(\C=N\NC(=O)C([NH3+])Cc3ccccc3)C1C)cccc2
InChI:   InChI=1/C20H21N3O2/c1-14-17(12-16-9-5-6-10-19(16)25-14)13-22-23-20(24)18(21)11-15-7-3-2-4-8-15/h2-10,12-14,18H,11,21H2,1H3,(H,23,24)/p+1/b22-13+/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.415 g/mol  logS: -4.30843  SlogP: 1.80607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299867  Sterimol/B1: 2.43431  Sterimol/B2: 2.68672  Sterimol/B3: 3.95775
  Sterimol/B4: 6.87734  Sterimol/L: 20.534 
 
 Surface and Volume Properties
  Accessible surface: 640.175  Positive charged surface: 402.648  Negative charged surface: 237.527  Volume: 340.875
  Hydrophobic surface: 486.827  Hydrophilic surface: 153.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01818499
IBS-ZINC02264464