MMsINC Database Search


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MMsINC code: MMs00940364

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C(Nc1nc2c(n1C)cccc2)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C22H18N4O2/c1-26-19-14-8-7-13-18(19)24-22(26)25-21(28)16-11-5-6-12-17(16)23-20(27)15-9-3-2-4-10-15/h2-14H,1H3,(H,23,27)(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.872 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -6.24031	SlogP: 4.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0185628	Sterimol/B1: 2.65411	Sterimol/B2: 3.01032	Sterimol/B3: 5.22424
Sterimol/B4: 8.30536	Sterimol/L: 16.3197

Surface and Volume Properties
Accessible surface: 637.705	Positive charged surface: 375.084	Negative charged surface: 262.621	Volume: 352.375
Hydrophobic surface: 553.404	Hydrophilic surface: 84.301

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.