MMsINC Database Search


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MMsINC code: MMs00731925

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O=C(NC(C)C)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C26H23N3O2/c1-17(2)27-25(30)20-13-7-9-15-23(20)29-26(31)21-16-24(18-10-4-3-5-11-18)28-22-14-8-6-12-19(21)22/h3-17H,1-2H3,(H,27,30)(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.244 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -7.13914	SlogP: 5.2923	Reactive groups: 0

Topological Properties
Globularity: 0.0864682	Sterimol/B1: 3.72569	Sterimol/B2: 4.27163	Sterimol/B3: 4.54619
Sterimol/B4: 9.34858	Sterimol/L: 15.3682

Surface and Volume Properties
Accessible surface: 706.463	Positive charged surface: 399.434	Negative charged surface: 296.38	Volume: 404
Hydrophobic surface: 603.314	Hydrophilic surface: 103.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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.