MMsINC Database Search


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MMsINC code: MMs00684846

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C23H23NO/c1-17-14-18(2)16-21(15-17)24-23(25)22-11-7-6-10-20(22)13-12-19-8-4-3-5-9-19/h3-11,14-16H,12-13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.545 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.79401	SlogP: 5.34088	Reactive groups: 0

Topological Properties
Globularity: 0.0993447	Sterimol/B1: 2.42016	Sterimol/B2: 6.05921	Sterimol/B3: 6.81959
Sterimol/B4: 7.17892	Sterimol/L: 15.0948

Surface and Volume Properties
Accessible surface: 616.136	Positive charged surface: 360.59	Negative charged surface: 255.546	Volume: 349.75
Hydrophobic surface: 600.454	Hydrophilic surface: 15.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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.