MMsINC Database Search


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MMsINC code: MMs01019425

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1ccc(N(C(=O)c2n(c-3c(c2)C(=O)Nc2c-3cccc2)C)C)cc1

InChI:

InChI=1/C21H19N3O3/c1-23(13-8-10-14(27-3)11-9-13)21(26)18-12-16-19(24(18)2)15-6-4-5-7-17(15)22-20(16)25/h4-12H,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.045 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.50908	SlogP: 3.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0199457	Sterimol/B1: 2.56335	Sterimol/B2: 2.58807	Sterimol/B3: 3.54059
Sterimol/B4: 7.30326	Sterimol/L: 19.5194

Surface and Volume Properties
Accessible surface: 599.501	Positive charged surface: 388.413	Negative charged surface: 211.088	Volume: 337.25
Hydrophobic surface: 484.056	Hydrophilic surface: 115.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.