MMsINC Database Search


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MMsINC code: MMs02699461

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C(/C(=O)Nc1cccnc1)\C#N

InChI:

InChI=1/C19H19N3O3/c1-13(2)25-17-7-6-14(10-18(17)24-3)9-15(11-20)19(23)22-16-5-4-8-21-12-16/h4-10,12-13H,1-3H3,(H,22,23)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.269 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.74469	SlogP: 3.42308	Reactive groups: 0

Topological Properties
Globularity: 0.146686	Sterimol/B1: 2.53193	Sterimol/B2: 3.49222	Sterimol/B3: 4.43468
Sterimol/B4: 9.04712	Sterimol/L: 13.5664

Surface and Volume Properties
Accessible surface: 620.628	Positive charged surface: 435.744	Negative charged surface: 184.884	Volume: 328.625
Hydrophobic surface: 458.653	Hydrophilic surface: 161.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.