MMsINC Database Search


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MMsINC code: MMs00118540

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(Nc1nc(ccc1)C)c1ccc(cc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C20H18N4O2/c1-13-5-3-7-17(21-13)23-19(25)15-9-11-16(12-10-15)20(26)24-18-8-4-6-14(2)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)=83.7275 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.05788	SlogP: 3.59804	Reactive groups: 0

Topological Properties
Globularity: 0.00250406	Sterimol/B1: 2.27638	Sterimol/B2: 2.51715	Sterimol/B3: 2.60163
Sterimol/B4: 6.15081	Sterimol/L: 20.4268

Surface and Volume Properties
Accessible surface: 630.979	Positive charged surface: 369.787	Negative charged surface: 261.192	Volume: 334.375
Hydrophobic surface: 528.942	Hydrophilic surface: 102.037

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.