MMsINC Database Search


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MMsINC code: MMs02662851

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC(=O)NCCc1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C18H21NO2/c1-14-8-9-17(15(2)12-14)21-13-18(20)19-11-10-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4732 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.07159	SlogP: 3.04111	Reactive groups: 0

Topological Properties
Globularity: 0.02913	Sterimol/B1: 3.06726	Sterimol/B2: 3.61465	Sterimol/B3: 3.62022
Sterimol/B4: 5.66898	Sterimol/L: 19.706

Surface and Volume Properties
Accessible surface: 587.265	Positive charged surface: 371.193	Negative charged surface: 216.072	Volume: 297.625
Hydrophobic surface: 531.678	Hydrophilic surface: 55.587

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.