MMsINC Database Search


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MMsINC code: MMs00892409

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(cc3)C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C21H18N4O2/c1-27-18-7-5-17(6-8-18)25-14-24-19-11-16(4-9-20(19)25)21(26)23-13-15-3-2-10-22-12-15/h2-12,14H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1547 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.22872	SlogP: 3.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0346174	Sterimol/B1: 2.15445	Sterimol/B2: 3.17505	Sterimol/B3: 4.00194
Sterimol/B4: 8.7808	Sterimol/L: 17.7548

Surface and Volume Properties
Accessible surface: 644.16	Positive charged surface: 425.766	Negative charged surface: 218.394	Volume: 342.875
Hydrophobic surface: 540.77	Hydrophilic surface: 103.39

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.