MMsINC Database Search


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MMsINC code: MMs01058957

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1C)C)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C23H22N4O/c1-15-6-11-20(16(2)13-15)26-22(28)14-18-7-9-19(10-8-18)27-17(3)25-21-5-4-12-24-23(21)27/h4-13H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.731 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.15951	SlogP: 4.52693	Reactive groups: 0

Topological Properties
Globularity: 0.0461368	Sterimol/B1: 3.01508	Sterimol/B2: 3.09916	Sterimol/B3: 4.23795
Sterimol/B4: 7.32965	Sterimol/L: 18.8109

Surface and Volume Properties
Accessible surface: 678.537	Positive charged surface: 435.713	Negative charged surface: 242.824	Volume: 368
Hydrophobic surface: 614.792	Hydrophilic surface: 63.745

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.