MMsINC Database Search


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MMsINC code: MMs03244128

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(Nc1ncc(cc1)C)c1ccccc1C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C20H18N4O2/c1-13-7-9-17(21-11-13)23-19(25)15-5-3-4-6-16(15)20(26)24-18-10-8-14(2)12-22-18/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)=96.1516 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.75204	SlogP: 3.59804	Reactive groups: 0

Topological Properties
Globularity: 0.0315266	Sterimol/B1: 2.45413	Sterimol/B2: 2.93333	Sterimol/B3: 3.43058
Sterimol/B4: 11.1266	Sterimol/L: 15.5032

Surface and Volume Properties
Accessible surface: 624.339	Positive charged surface: 402.358	Negative charged surface: 221.982	Volume: 333.5
Hydrophobic surface: 537.192	Hydrophilic surface: 87.147

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.