MMsINC Database Search


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MMsINC code: MMs01434046

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)Nc1n(ncc1)Cc1ccccc1

InChI:

InChI=1/C18H18N4O2/c1-24-16-10-6-5-9-15(16)20-18(23)21-17-11-12-19-22(17)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8971 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.71164	SlogP: 3.8504	Reactive groups: 0

Topological Properties
Globularity: 0.0960458	Sterimol/B1: 2.26086	Sterimol/B2: 2.40621	Sterimol/B3: 5.42853
Sterimol/B4: 8.18428	Sterimol/L: 16.1815

Surface and Volume Properties
Accessible surface: 589.239	Positive charged surface: 388.412	Negative charged surface: 200.827	Volume: 311.875
Hydrophobic surface: 517.789	Hydrophilic surface: 71.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.