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MMsINC code: MMs02340981

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

Oc1cc(O)ccc1C(NC1CCCCC1)C

InChI:

InChI=1/C14H21NO2/c1-10(15-11-5-3-2-4-6-11)13-8-7-12(16)9-14(13)17/h7-11,15-17H,2-6H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5827 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.19983	SlogP: 3.1766	Reactive groups: 0

Topological Properties
Globularity: 0.173376	Sterimol/B1: 2.17396	Sterimol/B2: 2.41327	Sterimol/B3: 5.00282
Sterimol/B4: 6.69466	Sterimol/L: 13.1922

Surface and Volume Properties
Accessible surface: 474.317	Positive charged surface: 340.215	Negative charged surface: 134.102	Volume: 247.125
Hydrophobic surface: 351.404	Hydrophilic surface: 122.913

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02340982
NCID-ZINC01714968