MMsINC Database Search


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MMsINC code: MMs00527997

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(C(C)=C)c1cc2nc([nH]c2cc1)-c1ccc(NC(=O)C(C)=C)cc1

InChI:

InChI=1/C21H19N3O2/c1-12(2)19(25)15-7-10-17-18(11-15)24-20(23-17)14-5-8-16(9-6-14)22-21(26)13(3)4/h5-11H,1,3H2,2,4H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7983 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -6.0236	SlogP: 4.5033	Reactive groups: 1

Topological Properties
Globularity: 0.00950778	Sterimol/B1: 2.28732	Sterimol/B2: 2.40637	Sterimol/B3: 3.51559
Sterimol/B4: 7.20468	Sterimol/L: 20.6033

Surface and Volume Properties
Accessible surface: 628.801	Positive charged surface: 337.387	Negative charged surface: 291.414	Volume: 339
Hydrophobic surface: 451.378	Hydrophilic surface: 177.423

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.