MMsINC Database Search


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MMsINC code: MMs00714463

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C25H22N2O/c1-16-13-14-20(15-17(16)2)26-25(28)23-18(3)24(19-9-5-4-6-10-19)27-22-12-8-7-11-21(22)23/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)=130.093 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.4469	SlogP: 6.07936	Reactive groups: 0

Topological Properties
Globularity: 0.0496284	Sterimol/B1: 3.46299	Sterimol/B2: 3.84673	Sterimol/B3: 4.04388
Sterimol/B4: 8.67075	Sterimol/L: 17.7102

Surface and Volume Properties
Accessible surface: 641.804	Positive charged surface: 360.466	Negative charged surface: 274.583	Volume: 371.5
Hydrophobic surface: 592.814	Hydrophilic surface: 48.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.