MMsINC Database Search


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MMsINC code: MMs03196876

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O=C(NCC(=O)Nc1cc(ccc1C)-c1nc2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C24H20N4O2/c1-16-11-12-18(22-14-25-19-9-5-6-10-20(19)27-22)13-21(16)28-23(29)15-26-24(30)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,30)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.537 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -5.38229	SlogP: 3.97372	Reactive groups: 0

Topological Properties
Globularity: 0.0186015	Sterimol/B1: 2.10297	Sterimol/B2: 2.85925	Sterimol/B3: 3.21075
Sterimol/B4: 12.6206	Sterimol/L: 17.7314

Surface and Volume Properties
Accessible surface: 694.445	Positive charged surface: 400.364	Negative charged surface: 288.489	Volume: 381.375
Hydrophobic surface: 570.529	Hydrophilic surface: 123.916

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.