MMsINC Database Search


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MMsINC code: MMs02088370

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nnc(OC)cc1

InChI:

InChI=1/C20H19N3O3/c1-3-26-17-9-7-14(8-10-17)20(24)21-16-6-4-5-15(13-16)18-11-12-19(25-2)23-22-18/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)=112.289 kcal/mol

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

Topological Properties
Globularity: 0.0156506	Sterimol/B1: 2.50599	Sterimol/B2: 3.7041	Sterimol/B3: 4.84098
Sterimol/B4: 7.43949	Sterimol/L: 19.7309

Surface and Volume Properties
Accessible surface: 640.448	Positive charged surface: 396.123	Negative charged surface: 239.203	Volume: 336.5
Hydrophobic surface: 517.321	Hydrophilic surface: 123.127

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.