MMsINC Database Search


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MMsINC code: MMs00279755

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

n1c(cc(nc1-c1ccccc1)Nc1ccccc1C)-c1ccccc1

InChI:

InChI=1/C23H19N3/c1-17-10-8-9-15-20(17)24-22-16-21(18-11-4-2-5-12-18)25-23(26-22)19-13-6-3-7-14-19/h2-16H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0171 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -7.46063	SlogP: 5.86262	Reactive groups: 0

Topological Properties
Globularity: 0.0186432	Sterimol/B1: 2.2204	Sterimol/B2: 2.23429	Sterimol/B3: 3.77717
Sterimol/B4: 11.3995	Sterimol/L: 16.3615

Surface and Volume Properties
Accessible surface: 601.702	Positive charged surface: 320.085	Negative charged surface: 271.35	Volume: 345.25
Hydrophobic surface: 560.782	Hydrophilic surface: 40.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.