MMsINC Database Search


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MMsINC code: MMs02162489

Type: Neutral
Formula: C₂₂H₂₉NO

SMILES:

OC(CCc1ccccc1)(CCN1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H29NO/c24-22(21-12-6-2-7-13-21,15-14-20-10-4-1-5-11-20)16-19-23-17-8-3-9-18-23/h1-2,4-7,10-13,24H,3,8-9,14-19H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.636 kcal/mol

Physical Properties
Molecular Weight: 323.48 g/mol	logS: -4.04085	SlogP: 4.69447	Reactive groups: 0

Topological Properties
Globularity: 0.0837537	Sterimol/B1: 2.89221	Sterimol/B2: 2.9698	Sterimol/B3: 4.70949
Sterimol/B4: 8.72529	Sterimol/L: 16.9841

Surface and Volume Properties
Accessible surface: 619.824	Positive charged surface: 424.914	Negative charged surface: 194.91	Volume: 350.875
Hydrophobic surface: 590.959	Hydrophilic surface: 28.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02162490
MAYBRIDGE-ZINC04141806