MMsINC Database Search


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MMsINC code: MMs00195079

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H19N3O2/c1-16(28)25-18-11-13-19(14-12-18)26-24(29)21-15-23(17-7-3-2-4-8-17)27-22-10-6-5-9-20(21)22/h2-15H,1H3,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.33 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.54804	SlogP: 5.1125	Reactive groups: 0

Topological Properties
Globularity: 0.00778276	Sterimol/B1: 2.36876	Sterimol/B2: 3.02386	Sterimol/B3: 5.51052
Sterimol/B4: 7.93653	Sterimol/L: 19.3424

Surface and Volume Properties
Accessible surface: 659.558	Positive charged surface: 365.256	Negative charged surface: 284.329	Volume: 369.375
Hydrophobic surface: 559.552	Hydrophilic surface: 100.006

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.