MMsINC Database Search


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MMsINC code: MMs00684137

Type: Neutral
Formula: C₂₄H₂₀N₄O₃

SMILES:

O(C)c1ccc(NC(=O)c2cnn(c2NC(=O)c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H20N4O3/c1-31-20-14-12-18(13-15-20)26-24(30)21-16-25-28(19-10-6-3-7-11-19)22(21)27-23(29)17-8-4-2-5-9-17/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)=153.806 kcal/mol

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

Topological Properties
Globularity: 0.049807	Sterimol/B1: 2.86161	Sterimol/B2: 4.2693	Sterimol/B3: 6.05971
Sterimol/B4: 7.02671	Sterimol/L: 18.915

Surface and Volume Properties
Accessible surface: 686.236	Positive charged surface: 416.856	Negative charged surface: 269.38	Volume: 390
Hydrophobic surface: 609.061	Hydrophilic surface: 77.175

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.