MMsINC Database Search


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MMsINC code: MMs01085599

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)N\N=C\c1ccc(N(CC)CC)cc1O

InChI:

InChI=1/C19H21N3O4/c1-3-22(4-2)15-7-5-14(16(23)10-15)11-20-21-19(24)13-6-8-17-18(9-13)26-12-25-17/h5-11,23H,3-4,12H2,1-2H3,(H,21,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.452 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.71313	SlogP: 2.731	Reactive groups: 0

Topological Properties
Globularity: 0.0168196	Sterimol/B1: 2.15913	Sterimol/B2: 2.73746	Sterimol/B3: 4.30317
Sterimol/B4: 6.32941	Sterimol/L: 20.5795

Surface and Volume Properties
Accessible surface: 639.942	Positive charged surface: 428.919	Negative charged surface: 211.023	Volume: 339.375
Hydrophobic surface: 419.153	Hydrophilic surface: 220.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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.