MMsINC Database Search


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MMsINC code: MMs00920381

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

o1nc(cc1C1CC1)C(=O)Nc1cn(nc1)Cc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0048 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.3409	SlogP: 3.62392	Reactive groups: 0

Topological Properties
Globularity: 0.0457309	Sterimol/B1: 2.10218	Sterimol/B2: 3.22967	Sterimol/B3: 4.54191
Sterimol/B4: 6.30631	Sterimol/L: 18.9293

Surface and Volume Properties
Accessible surface: 592.416	Positive charged surface: 364.488	Negative charged surface: 227.928	Volume: 311.375
Hydrophobic surface: 446.108	Hydrophilic surface: 146.308

Pharmacophoric Properties
Hydrogen bond donors: 1	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.