MMsINC Database Search


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MMsINC code: MMs03351605

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1nccc(c1)C)Cc1ccccc1

InChI:

InChI=1/C23H19N3O3/c1-15-11-12-24-19(13-15)25-22(28)20-21(27)17-9-5-6-10-18(17)26(23(20)29)14-16-7-3-2-4-8-16/h2-13,29H,14H2,1H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.407 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.30286	SlogP: 4.26762	Reactive groups: 1

Topological Properties
Globularity: 0.0608545	Sterimol/B1: 3.40421	Sterimol/B2: 3.74524	Sterimol/B3: 5.14591
Sterimol/B4: 7.05674	Sterimol/L: 16.3972

Surface and Volume Properties
Accessible surface: 635.831	Positive charged surface: 372.834	Negative charged surface: 262.997	Volume: 362.125
Hydrophobic surface: 512.6	Hydrophilic surface: 123.231

Pharmacophoric Properties
Hydrogen bond donors: 3	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.