MMsINC Database Search


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MMsINC code: MMs00263497

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C18H21NO2/c1-21-17-12-10-16(11-13-17)18(20)19-14-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.373 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.12775	SlogP: 3.44787	Reactive groups: 0

Topological Properties
Globularity: 0.0288031	Sterimol/B1: 1.969	Sterimol/B2: 3.61765	Sterimol/B3: 3.61788
Sterimol/B4: 6.09703	Sterimol/L: 20.4428

Surface and Volume Properties
Accessible surface: 581.799	Positive charged surface: 387.136	Negative charged surface: 194.663	Volume: 295.75
Hydrophobic surface: 527.969	Hydrophilic surface: 53.83

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.