MMsINC Database Search


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MMsINC code: MMs01035172

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O=C1N(N=Cc2c1c(n(CC(=O)NCc1ccc(cc1)C)c2C)C)c1ccccc1

InChI:

InChI=1/C24H24N4O2/c1-16-9-11-19(12-10-16)13-25-22(29)15-27-17(2)21-14-26-28(20-7-5-4-6-8-20)24(30)23(21)18(27)3/h4-12,14H,13,15H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.678 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -4.98892	SlogP: 4.25686	Reactive groups: 0

Topological Properties
Globularity: 0.0334096	Sterimol/B1: 3.28531	Sterimol/B2: 3.42763	Sterimol/B3: 4.06632
Sterimol/B4: 5.91128	Sterimol/L: 22.6894

Surface and Volume Properties
Accessible surface: 707.019	Positive charged surface: 436.327	Negative charged surface: 270.692	Volume: 396.5
Hydrophobic surface: 603.185	Hydrophilic surface: 103.834

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.