MMsINC Database Search


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MMsINC code: MMs00060035

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C18H21NO2/c1-3-19(14-15-8-6-5-7-9-15)18(20)16-10-12-17(13-11-16)21-4-2/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2279 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.89772	SlogP: 4.014	Reactive groups: 0

Topological Properties
Globularity: 0.0711252	Sterimol/B1: 2.10781	Sterimol/B2: 3.39012	Sterimol/B3: 4.38223
Sterimol/B4: 7.36352	Sterimol/L: 16.6336

Surface and Volume Properties
Accessible surface: 554.25	Positive charged surface: 350.458	Negative charged surface: 203.792	Volume: 296.25
Hydrophobic surface: 473.369	Hydrophilic surface: 80.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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.