MMsINC Database Search


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MMsINC code: MMs01028945

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-2-29-22-16-10-9-15-21(22)25-24(28)20-17-27(19-13-7-4-8-14-19)26-23(20)18-11-5-3-6-12-18/h3-17H,2H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.925 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.28155	SlogP: 5.1903	Reactive groups: 0

Topological Properties
Globularity: 0.0442061	Sterimol/B1: 2.32028	Sterimol/B2: 2.99769	Sterimol/B3: 4.45243
Sterimol/B4: 11.8247	Sterimol/L: 16.1964

Surface and Volume Properties
Accessible surface: 691.779	Positive charged surface: 393.055	Negative charged surface: 298.724	Volume: 378.5
Hydrophobic surface: 614.909	Hydrophilic surface: 76.87

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.