MMsINC Database Search


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MMsINC code: MMs02395212

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)C(c1ccc(N)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H19N3/c24-16-11-9-15(10-12-16)23(19-13-25-21-7-3-1-5-17(19)21)20-14-26-22-8-4-2-6-18(20)22/h1-14,23,25-26H,24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.559 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -5.13095	SlogP: 5.4116	Reactive groups: 0

Topological Properties
Globularity: 0.325193	Sterimol/B1: 2.27615	Sterimol/B2: 2.71855	Sterimol/B3: 5.6592
Sterimol/B4: 10.4297	Sterimol/L: 13.7695

Surface and Volume Properties
Accessible surface: 594.501	Positive charged surface: 330.121	Negative charged surface: 254.487	Volume: 337
Hydrophobic surface: 454.956	Hydrophilic surface: 139.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.