MMsINC Database Search


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MMsINC code: MMs00059657

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(Nc1nccc(c1)C)c1ccc(cc1)C(=O)Nc1nccc(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8017 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.37894	SlogP: 3.59804	Reactive groups: 0

Topological Properties
Globularity: 0.00258593	Sterimol/B1: 2.28058	Sterimol/B2: 2.31726	Sterimol/B3: 2.53254
Sterimol/B4: 7.28164	Sterimol/L: 20.4418

Surface and Volume Properties
Accessible surface: 633.292	Positive charged surface: 401.744	Negative charged surface: 231.548	Volume: 333.75
Hydrophobic surface: 523.817	Hydrophilic surface: 109.475

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.