MMsINC Database Search


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MMsINC code: MMs02727977

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)c1cc(nc2c1cccc2)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H23N3O2/c1-16(2)17-7-9-18(10-8-17)24-15-22(21-5-3-4-6-23(21)29-24)26(31)28-20-13-11-19(12-14-20)25(27)30/h3-16H,1-2H3,(H2,27,30)(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.373 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -8.09507	SlogP: 5.3764	Reactive groups: 0

Topological Properties
Globularity: 0.0245837	Sterimol/B1: 2.34161	Sterimol/B2: 3.1689	Sterimol/B3: 4.90055
Sterimol/B4: 10.8045	Sterimol/L: 19.3855

Surface and Volume Properties
Accessible surface: 706.645	Positive charged surface: 403.222	Negative charged surface: 292.772	Volume: 402.875
Hydrophobic surface: 517.597	Hydrophilic surface: 189.048

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.