MMsINC Database Search


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MMsINC code: MMs00830330

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OCc1ccccc1CN1CCC(CC1)C

InChI:

InChI=1/C14H21NO/c1-12-6-8-15(9-7-12)10-13-4-2-3-5-14(13)11-16/h2-5,12,16H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8045 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.29672	SlogP: 2.9436	Reactive groups: 0

Topological Properties
Globularity: 0.16444	Sterimol/B1: 2.30775	Sterimol/B2: 4.35731	Sterimol/B3: 4.96061
Sterimol/B4: 5.20064	Sterimol/L: 13.0782

Surface and Volume Properties
Accessible surface: 448.193	Positive charged surface: 338.096	Negative charged surface: 110.097	Volume: 238.75
Hydrophobic surface: 367.635	Hydrophilic surface: 80.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00830331
CHEMDIV-ZINC00064960