MMsINC Database Search


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MMsINC code: MMs02628221

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(Nc1ncc(cc1)C)c1cc(ccc1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C20H18N4O2/c1-13-6-8-17(21-11-13)23-19(25)15-4-3-5-16(10-15)20(26)24-18-9-7-14(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)=85.0675 kcal/mol

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

Topological Properties
Globularity: 0.00245046	Sterimol/B1: 2.33534	Sterimol/B2: 2.43251	Sterimol/B3: 2.49699
Sterimol/B4: 7.56522	Sterimol/L: 21.4465

Surface and Volume Properties
Accessible surface: 637.961	Positive charged surface: 396.717	Negative charged surface: 241.244	Volume: 332
Hydrophobic surface: 529.464	Hydrophilic surface: 108.497

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.