MMsINC Database Search


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MMsINC code: MMs02726344

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCc1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-29-22-14-12-19(13-15-22)24(28)25-16-20-17-27(21-10-6-3-7-11-21)26-23(20)18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.991 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.89838	SlogP: 4.7443	Reactive groups: 0

Topological Properties
Globularity: 0.123033	Sterimol/B1: 2.05388	Sterimol/B2: 3.21414	Sterimol/B3: 7.09722
Sterimol/B4: 9.42213	Sterimol/L: 17.9273

Surface and Volume Properties
Accessible surface: 679.169	Positive charged surface: 385.974	Negative charged surface: 293.194	Volume: 378.75
Hydrophobic surface: 599.269	Hydrophilic surface: 79.9

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.