MMsINC Database Search


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MMsINC code: MMs00650906

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C26H25N3O/c1-17-9-11-19(12-10-17)25-18(2)24(22-7-5-6-8-23(22)28-25)26(30)27-20-13-15-21(16-14-20)29(3)4/h5-16H,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.71 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -6.90039	SlogP: 5.83694	Reactive groups: 0

Topological Properties
Globularity: 0.0410742	Sterimol/B1: 2.45618	Sterimol/B2: 3.36951	Sterimol/B3: 3.74283
Sterimol/B4: 11.1227	Sterimol/L: 19.2278

Surface and Volume Properties
Accessible surface: 705.842	Positive charged surface: 444.409	Negative charged surface: 252.958	Volume: 400.5
Hydrophobic surface: 653.99	Hydrophilic surface: 51.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.