MMsINC Database Search


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MMsINC code: MMs00164497

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C19H21N3O4/c1-11-20-14-10-13(6-7-15(14)22(11)2)21-19(23)12-8-16(24-3)18(26-5)17(9-12)25-4/h6-10H,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.247 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.81201	SlogP: 3.51902	Reactive groups: 0

Topological Properties
Globularity: 0.0218093	Sterimol/B1: 2.36593	Sterimol/B2: 3.85019	Sterimol/B3: 4.83754
Sterimol/B4: 6.79825	Sterimol/L: 18.9674

Surface and Volume Properties
Accessible surface: 630.005	Positive charged surface: 479.793	Negative charged surface: 150.212	Volume: 338.375
Hydrophobic surface: 547.705	Hydrophilic surface: 82.3

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.