MMsINC Database Search


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MMsINC code: MMs00961122

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)Nc1nc(ccc1)C)cccc2)C

InChI:

InChI=1/C20H18N4O2/c1-12-7-6-10-17(21-12)22-19(25)16-11-14-18(23(16)2)13-8-4-5-9-15(13)24(3)20(14)26/h4-11H,1-3H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.558 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.82521	SlogP: 3.59702	Reactive groups: 0

Topological Properties
Globularity: 0.0127613	Sterimol/B1: 2.55939	Sterimol/B2: 3.35949	Sterimol/B3: 3.68285
Sterimol/B4: 6.75287	Sterimol/L: 17.1549

Surface and Volume Properties
Accessible surface: 584.674	Positive charged surface: 356.507	Negative charged surface: 228.168	Volume: 325
Hydrophobic surface: 483.583	Hydrophilic surface: 101.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.