MMsINC Database Search


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MMsINC code: MMs02008160

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C21H18N4O3/c1-27-17-10-15(11-18(12-17)28-2)20(26)23-16-6-3-5-14(9-16)19-13-25-8-4-7-22-21(25)24-19/h3-13H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.259 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -5.52903	SlogP: 4.0062	Reactive groups: 0

Topological Properties
Globularity: 0.0197114	Sterimol/B1: 2.11786	Sterimol/B2: 2.75796	Sterimol/B3: 4.08954
Sterimol/B4: 9.24477	Sterimol/L: 19.0805

Surface and Volume Properties
Accessible surface: 654.333	Positive charged surface: 431.553	Negative charged surface: 222.78	Volume: 352.375
Hydrophobic surface: 506.858	Hydrophilic surface: 147.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.