MMsINC Database Search


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MMsINC code: MMs00975678

Type: Neutral
Formula: C₂₄H₁₉N₃

SMILES:

n1n(c2c(cnc3c2cccc3)c1-c1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C24H19N3/c1-2-17-12-14-18(15-13-17)23-21-16-25-22-11-7-6-10-20(22)24(21)27(26-23)19-8-4-3-5-9-19/h3-16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.607 kcal/mol

Physical Properties
Molecular Weight: 349.437 g/mol	logS: -7.35833	SlogP: 5.80307	Reactive groups: 0

Topological Properties
Globularity: 0.0362877	Sterimol/B1: 2.54231	Sterimol/B2: 3.91008	Sterimol/B3: 5.34413
Sterimol/B4: 6.92503	Sterimol/L: 17.0355

Surface and Volume Properties
Accessible surface: 614.266	Positive charged surface: 352.493	Negative charged surface: 251.848	Volume: 353.625
Hydrophobic surface: 554.773	Hydrophilic surface: 59.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.