MMsINC Database Search


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MMsINC code: MMs00601664

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-21-17-9-7-15(8-10-17)18(20)19-12-11-16(13-19)14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.29 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.52994	SlogP: 3.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0495646	Sterimol/B1: 2.03136	Sterimol/B2: 3.89369	Sterimol/B3: 3.8985
Sterimol/B4: 6.22833	Sterimol/L: 17.7443

Surface and Volume Properties
Accessible surface: 538.838	Positive charged surface: 353.707	Negative charged surface: 185.131	Volume: 285.25
Hydrophobic surface: 489.095	Hydrophilic surface: 49.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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.