MMsINC Database Search


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MMsINC code: MMs00101289

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1nc(ncc1)-c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C20H18N4O2/c1-13(25)22-17-7-3-15(4-8-17)19-11-12-21-20(24-19)16-5-9-18(10-6-16)23-14(2)26/h3-12H,1-2H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.204 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.78748	SlogP: 3.7274	Reactive groups: 0

Topological Properties
Globularity: 0.00744808	Sterimol/B1: 2.52729	Sterimol/B2: 2.5802	Sterimol/B3: 2.70931
Sterimol/B4: 7.782	Sterimol/L: 21.136

Surface and Volume Properties
Accessible surface: 626.349	Positive charged surface: 374.056	Negative charged surface: 240.878	Volume: 333.875
Hydrophobic surface: 491.134	Hydrophilic surface: 135.215

Pharmacophoric Properties
Hydrogen bond donors: 2	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.