MMsINC Database Search


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MMsINC code: MMs00796729

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2c(nc1)cccc2)c1cc(N(C)C)ccc1

InChI:

InChI=1/C24H22N4O/c1-16-11-12-17(23-15-25-20-9-4-5-10-21(20)26-23)14-22(16)27-24(29)18-7-6-8-19(13-18)28(2)3/h4-15H,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.81 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.13713	SlogP: 4.92352	Reactive groups: 0

Topological Properties
Globularity: 0.019363	Sterimol/B1: 2.27662	Sterimol/B2: 3.21548	Sterimol/B3: 3.2995
Sterimol/B4: 11.4194	Sterimol/L: 17.6669

Surface and Volume Properties
Accessible surface: 675.761	Positive charged surface: 435.825	Negative charged surface: 234.626	Volume: 378.25
Hydrophobic surface: 606.681	Hydrophilic surface: 69.08

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.