MMsINC Database Search


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MMsINC code: MMs01976845

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H17N3O/c1-14-10-12-15(13-11-14)21(25)24-17-7-3-2-6-16(17)20-22-18-8-4-5-9-19(18)23-20/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.164 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.93415	SlogP: 4.79062	Reactive groups: 0

Topological Properties
Globularity: 0.0151072	Sterimol/B1: 2.44031	Sterimol/B2: 2.88155	Sterimol/B3: 5.17077
Sterimol/B4: 8.58157	Sterimol/L: 14.9773

Surface and Volume Properties
Accessible surface: 585.179	Positive charged surface: 319.189	Negative charged surface: 265.99	Volume: 321.625
Hydrophobic surface: 530.108	Hydrophilic surface: 55.071

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.