MMsINC Database Search


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MMsINC code: MMs02290313

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OCc1ccccc1CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C18H21NO2/c20-14-17-9-5-4-8-16(17)10-11-18(21)19-13-12-15-6-2-1-3-7-15/h1-9,20H,10-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4768 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.07479	SlogP: 2.73674	Reactive groups: 0

Topological Properties
Globularity: 0.029525	Sterimol/B1: 2.87235	Sterimol/B2: 3.64174	Sterimol/B3: 4.47123
Sterimol/B4: 5.01497	Sterimol/L: 18.7309

Surface and Volume Properties
Accessible surface: 571.446	Positive charged surface: 360.793	Negative charged surface: 210.653	Volume: 294.625
Hydrophobic surface: 469.5	Hydrophilic surface: 101.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.