MMsINC Database Search


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MMsINC code: MMs00378499

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(Cc1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C24H22N4O2/c29-23-20-13-7-8-14-21(20)26-22(27-23)17-28(16-19-11-5-2-6-12-19)24(30)25-15-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,25,30)(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9378 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.63505	SlogP: 4.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0862444	Sterimol/B1: 2.7916	Sterimol/B2: 2.93532	Sterimol/B3: 4.72118
Sterimol/B4: 10.5046	Sterimol/L: 16.5721

Surface and Volume Properties
Accessible surface: 678.522	Positive charged surface: 387.112	Negative charged surface: 291.409	Volume: 388.75
Hydrophobic surface: 563.052	Hydrophilic surface: 115.47

Pharmacophoric Properties
Hydrogen bond donors: 2	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.