MMsINC Database Search


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MMsINC code: MMs02751659

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2C)C)c(c1)C(=O)Nc1ccccc1

InChI:

InChI=1/C25H22N2O2/c1-16-12-17(2)24-21(13-16)22(25(28)26-19-9-5-4-6-10-19)15-23(27-24)18-8-7-11-20(14-18)29-3/h4-15H,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.897 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.02336	SlogP: 5.77954	Reactive groups: 0

Topological Properties
Globularity: 0.0138677	Sterimol/B1: 2.39756	Sterimol/B2: 2.53196	Sterimol/B3: 2.96713
Sterimol/B4: 11.1394	Sterimol/L: 18.6755

Surface and Volume Properties
Accessible surface: 681.567	Positive charged surface: 404.773	Negative charged surface: 265.525	Volume: 381.25
Hydrophobic surface: 626.794	Hydrophilic surface: 54.773

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.