MMsINC Database Search


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MMsINC code: MMs00811067

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O(CCOCCN(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H21NO2/c1-17(2)10-11-18-12-13-19-16-9-5-7-14-6-3-4-8-15(14)16/h3-9H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3661 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -3.35367	SlogP: 2.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0987461	Sterimol/B1: 3.44376	Sterimol/B2: 4.11345	Sterimol/B3: 4.65712
Sterimol/B4: 5.21917	Sterimol/L: 15.3475

Surface and Volume Properties
Accessible surface: 549.164	Positive charged surface: 413.331	Negative charged surface: 125.453	Volume: 277.375
Hydrophobic surface: 544.041	Hydrophilic surface: 5.1229999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00811068
CHEMBRIDGE-ZINC04913849