MMsINC Database Search


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MMsINC code: MMs00185087

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc3c(cc2)cccc3)c(cc1)C

InChI:

InChI=1/C24H17N3O2/c1-15-8-9-19(24-27-22-21(29-24)7-4-12-25-22)14-20(15)26-23(28)18-11-10-16-5-2-3-6-17(16)13-18/h2-14H,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.117 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -9.16037	SlogP: 5.60372	Reactive groups: 0

Topological Properties
Globularity: 0.0102958	Sterimol/B1: 2.28799	Sterimol/B2: 2.45911	Sterimol/B3: 3.00315
Sterimol/B4: 10.5762	Sterimol/L: 19.4989

Surface and Volume Properties
Accessible surface: 656.332	Positive charged surface: 367.598	Negative charged surface: 277.823	Volume: 360.125
Hydrophobic surface: 565.446	Hydrophilic surface: 90.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.