MMsINC Database Search


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MMsINC code: MMs02846286

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

OCCN(C(=O)\C=C\c1ccccc1)C1CCCCC1

InChI:

InChI=1/C17H23NO2/c19-14-13-18(16-9-5-2-6-10-16)17(20)12-11-15-7-3-1-4-8-15/h1,3-4,7-8,11-12,16,19H,2,5-6,9-10,13-14H2/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4914 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -3.19944	SlogP: 2.8534	Reactive groups: 0

Topological Properties
Globularity: 0.0718399	Sterimol/B1: 3.71856	Sterimol/B2: 3.74426	Sterimol/B3: 3.96175
Sterimol/B4: 5.50795	Sterimol/L: 16.1289

Surface and Volume Properties
Accessible surface: 536.88	Positive charged surface: 367.673	Negative charged surface: 169.207	Volume: 287.625
Hydrophobic surface: 482.393	Hydrophilic surface: 54.487

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: no related molecules available.