MMsINC Database Search


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MMsINC code: MMs00594349

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1294 kcal/mol

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

Topological Properties
Globularity: 0.00889585	Sterimol/B1: 2.44056	Sterimol/B2: 2.53503	Sterimol/B3: 3.22281
Sterimol/B4: 6.09342	Sterimol/L: 20.4129

Surface and Volume Properties
Accessible surface: 598.966	Positive charged surface: 332.953	Negative charged surface: 266.013	Volume: 320.875
Hydrophobic surface: 529.186	Hydrophilic surface: 69.78

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.