MMsINC Database Search


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MMsINC code: MMs00627815

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

o1cccc1C(CCN(Cc1ccccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C22H23NO2/c1-18(24)23(17-19-9-4-2-5-10-19)15-14-21(22-13-8-16-25-22)20-11-6-3-7-12-20/h2-13,16,21H,14-15,17H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.731 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -4.85755	SlogP: 5.1167	Reactive groups: 0

Topological Properties
Globularity: 0.180147	Sterimol/B1: 2.88977	Sterimol/B2: 3.43835	Sterimol/B3: 6.34482
Sterimol/B4: 7.09639	Sterimol/L: 16.2553

Surface and Volume Properties
Accessible surface: 609.906	Positive charged surface: 348.816	Negative charged surface: 261.089	Volume: 347.5
Hydrophobic surface: 572.89	Hydrophilic surface: 37.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.