MMsINC Database Search


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MMsINC code: MMs03153631

Type: Neutral
Formula: C₂₄H₁₉N₃

SMILES:

n1c2n(C=C(N2C)c2ccccc2)cc1-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H19N3/c1-26-23(21-10-6-3-7-11-21)17-27-16-22(25-24(26)27)20-14-12-19(13-15-20)18-8-4-2-5-9-18/h2-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.905 kcal/mol

Physical Properties
Molecular Weight: 349.437 g/mol	logS: -7.48868	SlogP: 5.6225	Reactive groups: 0

Topological Properties
Globularity: 0.00895673	Sterimol/B1: 2.06664	Sterimol/B2: 2.5398	Sterimol/B3: 3.18564
Sterimol/B4: 6.07722	Sterimol/L: 22.0683

Surface and Volume Properties
Accessible surface: 624.666	Positive charged surface: 349.1	Negative charged surface: 265.997	Volume: 357.875
Hydrophobic surface: 587.215	Hydrophilic surface: 37.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.