MMsINC Database Search


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MMsINC code: MMs03258510

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

Oc1n(c2c(cccc2)c1N=NC(=O)c1ccc(cc1)-c1ccccc1)CC=C

InChI:

InChI=1/C24H19N3O2/c1-2-16-27-21-11-7-6-10-20(21)22(24(27)29)25-26-23(28)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h2-15,29H,1,16H2/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.357 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.66486	SlogP: 6.3904	Reactive groups: 0

Topological Properties
Globularity: 0.0100348	Sterimol/B1: 2.097	Sterimol/B2: 2.43415	Sterimol/B3: 3.64409
Sterimol/B4: 9.09174	Sterimol/L: 20.4089

Surface and Volume Properties
Accessible surface: 672.436	Positive charged surface: 336.467	Negative charged surface: 319.526	Volume: 375.625
Hydrophobic surface: 548.301	Hydrophilic surface: 124.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.