MMsINC Database Search


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MMsINC code: MMs00867558

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O(c1ccc(cc1)C#N)c1nc(nc2c1cccc2)-c1ccc(OCCC)cc1

InChI:

InChI=1/C24H19N3O2/c1-2-15-28-19-13-9-18(10-14-19)23-26-22-6-4-3-5-21(22)24(27-23)29-20-11-7-17(16-25)8-12-20/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.421 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -7.84434	SlogP: 5.74958	Reactive groups: 0

Topological Properties
Globularity: 0.00998822	Sterimol/B1: 2.4233	Sterimol/B2: 2.79653	Sterimol/B3: 6.90338
Sterimol/B4: 9.12502	Sterimol/L: 17.7458

Surface and Volume Properties
Accessible surface: 680.358	Positive charged surface: 381.419	Negative charged surface: 286.847	Volume: 370.625
Hydrophobic surface: 537.901	Hydrophilic surface: 142.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.