MMsINC Database Search


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MMsINC code: MMs02611607

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C24H17N3O2/c28-24(26-13-16-6-2-1-3-7-16)20-11-10-18-14-25-15-19(23(18)27-20)22-12-17-8-4-5-9-21(17)29-22/h1-12,14-15H,13H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5191 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -6.62274	SlogP: 5.2394	Reactive groups: 0

Topological Properties
Globularity: 0.0819712	Sterimol/B1: 3.63234	Sterimol/B2: 3.64702	Sterimol/B3: 5.06338
Sterimol/B4: 7.43915	Sterimol/L: 15.2948

Surface and Volume Properties
Accessible surface: 610.052	Positive charged surface: 380.885	Negative charged surface: 218.326	Volume: 364.875
Hydrophobic surface: 523.341	Hydrophilic surface: 86.711

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.