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MMsINC code: MMs01819324

Type: Neutral
Formula: C₂₅H₂₃NO₂

SMILES:

O(C(=O)CCn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C25H23NO2/c1-18-13-14-22-21(17-18)24(19-9-5-3-6-10-19)25(20-11-7-4-8-12-20)26(22)16-15-23(27)28-2/h3-14,17H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9271 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -7.15436	SlogP: 6.11322	Reactive groups: 1

Topological Properties
Globularity: 0.0882416	Sterimol/B1: 2.3926	Sterimol/B2: 3.6495	Sterimol/B3: 3.83291
Sterimol/B4: 11.7387	Sterimol/L: 15.8515

Surface and Volume Properties
Accessible surface: 658.94	Positive charged surface: 413.86	Negative charged surface: 240.795	Volume: 376.75
Hydrophobic surface: 618.121	Hydrophilic surface: 40.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.