MMsINC Database Search


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MMsINC code: MMs00631885

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

o1cccc1C(CC(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H21NO2/c20-18(19-11-5-2-6-12-19)14-16(17-10-7-13-21-17)15-8-3-1-4-9-15/h1,3-4,7-10,13,16H,2,5-6,11-12,14H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3326 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.51659	SlogP: 3.8141	Reactive groups: 0

Topological Properties
Globularity: 0.147499	Sterimol/B1: 2.097	Sterimol/B2: 3.76794	Sterimol/B3: 4.19674
Sterimol/B4: 8.19383	Sterimol/L: 14.224

Surface and Volume Properties
Accessible surface: 546.177	Positive charged surface: 357.898	Negative charged surface: 188.279	Volume: 290.5
Hydrophobic surface: 527.806	Hydrophilic surface: 18.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.