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MMsINC code: MMs00801702

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O1C(CN(CC1C)CCOc1ccccc1)C

InChI:

InChI=1/C14H21NO2/c1-12-10-15(11-13(2)17-12)8-9-16-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0329 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.27905	SlogP: 2.1746	Reactive groups: 0

Topological Properties
Globularity: 0.132753	Sterimol/B1: 2.13235	Sterimol/B2: 2.83482	Sterimol/B3: 4.94293
Sterimol/B4: 7.06139	Sterimol/L: 14.5794

Surface and Volume Properties
Accessible surface: 503.807	Positive charged surface: 361.231	Negative charged surface: 142.577	Volume: 250.625
Hydrophobic surface: 447.132	Hydrophilic surface: 56.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00801703
CHEMBRIDGE-ZINC04845332