MMsINC Database Search


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MMsINC code: MMs00961125

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCc1ncccc1)cccc2)C

InChI:

InChI=1/C20H18N4O2/c1-23-17(19(25)22-12-13-7-5-6-10-21-13)11-15-18(23)14-8-3-4-9-16(14)24(2)20(15)26/h3-11H,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.557 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.29752	SlogP: 3.2327	Reactive groups: 0

Topological Properties
Globularity: 0.0294353	Sterimol/B1: 3.45762	Sterimol/B2: 3.62241	Sterimol/B3: 3.90271
Sterimol/B4: 6.77912	Sterimol/L: 16.4861

Surface and Volume Properties
Accessible surface: 594.423	Positive charged surface: 377.878	Negative charged surface: 216.545	Volume: 326
Hydrophobic surface: 485.399	Hydrophilic surface: 109.024

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.