MMsINC Database Search


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MMsINC code: MMs03894190

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O1CCOc2c1cc(Nc1ncc(cc1)C(=O)NCc1ccccc1)cc2

InChI:

InChI=1/C21H19N3O3/c25-21(23-13-15-4-2-1-3-5-15)16-6-9-20(22-14-16)24-17-7-8-18-19(12-17)27-11-10-26-18/h1-9,12,14H,10-11,13H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5993 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.22195	SlogP: 3.7928	Reactive groups: 0

Topological Properties
Globularity: 0.0459178	Sterimol/B1: 2.59784	Sterimol/B2: 3.55925	Sterimol/B3: 3.96592
Sterimol/B4: 9.13635	Sterimol/L: 15.9598

Surface and Volume Properties
Accessible surface: 646.364	Positive charged surface: 429.64	Negative charged surface: 216.724	Volume: 343.625
Hydrophobic surface: 549.502	Hydrophilic surface: 96.862

Pharmacophoric Properties
Hydrogen bond donors: 2	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.