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MMsINC code: MMs01435181

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C25H24N2O/c28-25(26-17-16-21-18-27-24-13-7-6-11-22(21)24)23-12-5-4-10-20(23)15-14-19-8-2-1-3-9-19/h1-13,18,27H,14-17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2068 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -6.14158	SlogP: 4.92551	Reactive groups: 0

Topological Properties
Globularity: 0.0763817	Sterimol/B1: 2.53014	Sterimol/B2: 4.49908	Sterimol/B3: 4.78705
Sterimol/B4: 11.5693	Sterimol/L: 16.8514

Surface and Volume Properties
Accessible surface: 680.453	Positive charged surface: 395.961	Negative charged surface: 279.915	Volume: 379.125
Hydrophobic surface: 613.37	Hydrophilic surface: 67.083

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