MMsINC Database Search


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MMsINC code: MMs03243798

Type: Ionized
Formula: C₂₂H₂₃NO

SMILES:

[O-]CC([n+]1c(cc(cc1C)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C22H23NO/c1-3-21(16-24)23-17(2)14-20(18-10-6-4-7-11-18)15-22(23)19-12-8-5-9-13-19/h4-15,21H,3,16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5533 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -5.52927	SlogP: 5.09362	Reactive groups: 0

Topological Properties
Globularity: 0.129179	Sterimol/B1: 2.63725	Sterimol/B2: 3.9542	Sterimol/B3: 5.93927
Sterimol/B4: 7.66607	Sterimol/L: 15.1047

Surface and Volume Properties
Accessible surface: 584.752	Positive charged surface: 341.871	Negative charged surface: 238.869	Volume: 342.625
Hydrophobic surface: 526.164	Hydrophilic surface: 58.588

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

search links for this molecule:

Parent related molecule:

MMs03243797
PUBCHEM-ZINC05337063