MMsINC Database Search


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MMsINC code: MMs01348635

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0063 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.7666	SlogP: 3.51899	Reactive groups: 0

Topological Properties
Globularity: 0.0542849	Sterimol/B1: 2.4256	Sterimol/B2: 3.43842	Sterimol/B3: 4.33523
Sterimol/B4: 6.06795	Sterimol/L: 19.592

Surface and Volume Properties
Accessible surface: 596.718	Positive charged surface: 392.971	Negative charged surface: 203.747	Volume: 296.375
Hydrophobic surface: 532.896	Hydrophilic surface: 63.822

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.