MMsINC Database Search


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MMsINC code: MMs02611307

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1cccc1CNC(=O)c1nc2c(cc1)cncc2-c1ccc(OC)cc1

InChI:

InChI=1/C21H17N3O3/c1-26-16-7-4-14(5-8-16)18-13-22-11-15-6-9-19(24-20(15)18)21(25)23-12-17-3-2-10-27-17/h2-11,13H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1291 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.01056	SlogP: 4.0948	Reactive groups: 0

Topological Properties
Globularity: 0.0677636	Sterimol/B1: 2.61218	Sterimol/B2: 2.65378	Sterimol/B3: 3.97264
Sterimol/B4: 9.11966	Sterimol/L: 14.6454

Surface and Volume Properties
Accessible surface: 583.329	Positive charged surface: 374.415	Negative charged surface: 199.578	Volume: 340.375
Hydrophobic surface: 482.062	Hydrophilic surface: 101.267

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.