MMsINC Database Search


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MMsINC code: MMs02088429

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(OC)cc1

InChI:

InChI=1/C20H19N3O3/c1-3-26-18-7-5-4-6-16(18)20(24)21-15-10-8-14(9-11-15)17-12-13-19(25-2)23-22-17/h4-13H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.843 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.22396	SlogP: 3.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0155	Sterimol/B1: 2.19268	Sterimol/B2: 2.5028	Sterimol/B3: 3.37793
Sterimol/B4: 8.83208	Sterimol/L: 20.3136

Surface and Volume Properties
Accessible surface: 637.803	Positive charged surface: 399.921	Negative charged surface: 231.658	Volume: 335.875
Hydrophobic surface: 527.285	Hydrophilic surface: 110.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.