MMsINC Database Search


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MMsINC code: MMs00226846

Type: Neutral
Formula: C₂₄H₂₀N₄O₃

SMILES:

O(C)c1ccccc1NC(=O)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H20N4O3/c1-31-21-15-9-8-14-20(21)26-24(30)19-16-25-28(18-12-6-3-7-13-18)22(19)27-23(29)17-10-4-2-5-11-17/h2-16H,1H3,(H,26,30)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.412 kcal/mol

Physical Properties
Molecular Weight: 412.449 g/mol	logS: -5.84041	SlogP: 4.3855	Reactive groups: 0

Topological Properties
Globularity: 0.0528892	Sterimol/B1: 2.67973	Sterimol/B2: 4.19211	Sterimol/B3: 4.37521
Sterimol/B4: 8.77572	Sterimol/L: 17.1423

Surface and Volume Properties
Accessible surface: 688.891	Positive charged surface: 416.819	Negative charged surface: 272.072	Volume: 391.125
Hydrophobic surface: 620.111	Hydrophilic surface: 68.78

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.