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MMsINC code: MMs03416209

Type: Neutral
Formula: C₁₅H₂₅NO₂

SMILES:

Oc1ccc(cc1)CC(N(CCCCO)CC)C

InChI:

InChI=1/C15H25NO2/c1-3-16(10-4-5-11-17)13(2)12-14-6-8-15(18)9-7-14/h6-9,13,17-18H,3-5,10-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0626 kcal/mol

Physical Properties
Molecular Weight: 251.37 g/mol	logS: -1.81127	SlogP: 2.41757	Reactive groups: 0

Topological Properties
Globularity: 0.2117	Sterimol/B1: 2.40938	Sterimol/B2: 3.31458	Sterimol/B3: 6.17083
Sterimol/B4: 7.08252	Sterimol/L: 14.1216

Surface and Volume Properties
Accessible surface: 510.61	Positive charged surface: 365.191	Negative charged surface: 145.419	Volume: 273.5
Hydrophobic surface: 367.326	Hydrophilic surface: 143.284

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

MMs03416210
PUBCHEM-ZINC05850019