MMsINC Database Search


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MMsINC code: MMs01580080

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C24H19N3O2/c1-29-22-12-9-18(10-13-22)23(28)14-11-20-17-27(21-7-3-2-4-8-21)26-24(20)19-6-5-15-25-16-19/h2-17H,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.011 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -5.30484	SlogP: 4.839	Reactive groups: 1

Topological Properties
Globularity: 0.0085244	Sterimol/B1: 2.6024	Sterimol/B2: 2.94976	Sterimol/B3: 6.1502
Sterimol/B4: 9.01888	Sterimol/L: 17.4262

Surface and Volume Properties
Accessible surface: 683.007	Positive charged surface: 388.349	Negative charged surface: 294.658	Volume: 375.25
Hydrophobic surface: 592.423	Hydrophilic surface: 90.584

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.