MMsINC Database Search


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MMsINC code: MMs02794720

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

n1cnc(NC(c2ccccc2)c2ccccc2)cc1-c1ccccc1

InChI:

InChI=1/C23H19N3/c1-4-10-18(11-5-1)21-16-22(25-17-24-21)26-23(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,23H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8274 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -6.32644	SlogP: 5.4406	Reactive groups: 0

Topological Properties
Globularity: 0.206586	Sterimol/B1: 3.67563	Sterimol/B2: 4.85863	Sterimol/B3: 6.22833
Sterimol/B4: 6.49924	Sterimol/L: 16.419

Surface and Volume Properties
Accessible surface: 605.212	Positive charged surface: 340.009	Negative charged surface: 259.668	Volume: 346.625
Hydrophobic surface: 525.918	Hydrophilic surface: 79.294

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.