MMsINC Database Search


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MMsINC code: MMs00650843

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1nccc(c1)C)c1cc(nc2c1cccc2)-c1ccccc1C

InChI:

InChI=1/C23H19N3O/c1-15-11-12-24-22(13-15)26-23(27)19-14-21(17-8-4-3-7-16(17)2)25-20-10-6-5-9-18(19)20/h3-14H,1-2H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.49 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.33955	SlogP: 5.16594	Reactive groups: 0

Topological Properties
Globularity: 0.0399659	Sterimol/B1: 3.58956	Sterimol/B2: 3.71622	Sterimol/B3: 3.98067
Sterimol/B4: 9.47638	Sterimol/L: 15.8028

Surface and Volume Properties
Accessible surface: 627.666	Positive charged surface: 374.582	Negative charged surface: 244.229	Volume: 351.75
Hydrophobic surface: 569.411	Hydrophilic surface: 58.255

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: 1

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Ions/Tautomers related molecules: no related molecules available.