MMsINC Database Search


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MMsINC code: MMs01947050

Type: Neutral
Formula: C₂₄H₂₀N₄O₃

SMILES:

O(c1ccc(cc1)C(=O)C)c1nc(nc(-n2ncc(C(=O)C)c2C)c1)-c1ccccc1

InChI:

InChI=1/C24H20N4O3/c1-15-21(17(3)30)14-25-28(15)22-13-23(27-24(26-22)19-7-5-4-6-8-19)31-20-11-9-18(10-12-20)16(2)29/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.076 kcal/mol

Physical Properties
Molecular Weight: 412.449 g/mol	logS: -6.47047	SlogP: 4.83522	Reactive groups: 0

Topological Properties
Globularity: 0.0340188	Sterimol/B1: 3.27815	Sterimol/B2: 3.68933	Sterimol/B3: 5.70227
Sterimol/B4: 6.19717	Sterimol/L: 19.9905

Surface and Volume Properties
Accessible surface: 686.637	Positive charged surface: 381.211	Negative charged surface: 299.977	Volume: 394.875
Hydrophobic surface: 563.75	Hydrophilic surface: 122.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.