MMsINC Database Search


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MMsINC code: MMs01405093

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)Cc1cc(C)c(cc1O)C

InChI:

InChI=1/C20H26N2O2/c1-15-12-17(19(23)13-16(15)2)14-21-8-10-22(11-9-21)18-6-4-5-7-20(18)24-3/h4-7,12-13,23H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.234 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.76319	SlogP: 3.60624	Reactive groups: 0

Topological Properties
Globularity: 0.112924	Sterimol/B1: 2.73183	Sterimol/B2: 2.84834	Sterimol/B3: 5.59392
Sterimol/B4: 6.67956	Sterimol/L: 16.6883

Surface and Volume Properties
Accessible surface: 610.141	Positive charged surface: 451.432	Negative charged surface: 158.709	Volume: 337.75
Hydrophobic surface: 551.595	Hydrophilic surface: 58.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01405094
ENAMINE-ZINC03377815