MMsINC Database Search


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MMsINC code: MMs00171896

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1CCCC1C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-18(16-12-7-13-21-16)19-17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2181 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.99393	SlogP: 3.1667	Reactive groups: 0

Topological Properties
Globularity: 0.159041	Sterimol/B1: 2.3498	Sterimol/B2: 3.59945	Sterimol/B3: 4.12237
Sterimol/B4: 9.35178	Sterimol/L: 12.5399

Surface and Volume Properties
Accessible surface: 542.893	Positive charged surface: 333.15	Negative charged surface: 209.743	Volume: 285.875
Hydrophobic surface: 499.975	Hydrophilic surface: 42.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.