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MMsINC code: MMs00840201

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O1CCC(NCc2ccc(O)cc2)CC1(C)C

InChI:

InChI=1/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0799 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.11287	SlogP: 2.7058	Reactive groups: 0

Topological Properties
Globularity: 0.0754391	Sterimol/B1: 2.09746	Sterimol/B2: 3.1518	Sterimol/B3: 4.87726
Sterimol/B4: 5.10519	Sterimol/L: 15.4206

Surface and Volume Properties
Accessible surface: 480.554	Positive charged surface: 339.46	Negative charged surface: 141.094	Volume: 246.5
Hydrophobic surface: 368.304	Hydrophilic surface: 112.25

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

MMs00840202
CHEMDIV-ZINC00210036