MMsINC Database Search


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MMsINC code: MMs01041299

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NC=1NC(=O)CC(N=1)c1ccc(OC)cc1

InChI:

InChI=1/C19H19N3O4/c1-25-14-8-6-12(7-9-14)16-11-17(23)21-19(20-16)22-18(24)13-4-3-5-15(10-13)26-2/h3-10,16H,11H2,1-2H3,(H2,20,21,22,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7197 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.14104	SlogP: 2.1463	Reactive groups: 0

Topological Properties
Globularity: 0.0385528	Sterimol/B1: 2.36366	Sterimol/B2: 2.4802	Sterimol/B3: 4.26976
Sterimol/B4: 10.7071	Sterimol/L: 16.0402

Surface and Volume Properties
Accessible surface: 626.854	Positive charged surface: 423.41	Negative charged surface: 203.445	Volume: 329.625
Hydrophobic surface: 479.545	Hydrophilic surface: 147.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.