MMsINC Database Search


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MMsINC code: MMs00179347

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2cc3c(cc2)cccc3)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.288 kcal/mol

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

Topological Properties
Globularity: 0.0167663	Sterimol/B1: 2.58642	Sterimol/B2: 3.42667	Sterimol/B3: 3.58743
Sterimol/B4: 6.82401	Sterimol/L: 20.8026

Surface and Volume Properties
Accessible surface: 639.559	Positive charged surface: 357.515	Negative charged surface: 271.208	Volume: 359.375
Hydrophobic surface: 552.781	Hydrophilic surface: 86.778

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.