MMsINC Database Search


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MMsINC code: MMs02301780

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

OCCN(C(Cc1ccccc1)c1c2c(ccc1)cccc2)CCO

InChI:

InChI=1/C22H25NO2/c24-15-13-23(14-16-25)22(17-18-7-2-1-3-8-18)21-12-6-10-19-9-4-5-11-20(19)21/h1-12,22,24-25H,13-17H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.841 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.5585	SlogP: 3.50567	Reactive groups: 0

Topological Properties
Globularity: 0.237843	Sterimol/B1: 3.02274	Sterimol/B2: 3.80794	Sterimol/B3: 5.77088
Sterimol/B4: 7.52656	Sterimol/L: 14.3292

Surface and Volume Properties
Accessible surface: 561.502	Positive charged surface: 359.31	Negative charged surface: 194.461	Volume: 341
Hydrophobic surface: 487.263	Hydrophilic surface: 74.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02301781
NCID-ZINC01665645