MMsINC Database Search


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MMsINC code: MMs02107293

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C(=O)c1ccc(nc1C)-c1cc2CCCc2cc1)CC

InChI:

InChI=1/C18H19NO2/c1-3-21-18(20)16-9-10-17(19-12(16)2)15-8-7-13-5-4-6-14(13)11-15/h7-11H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4829 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.90527	SlogP: 3.72236	Reactive groups: 0

Topological Properties
Globularity: 0.0122897	Sterimol/B1: 2.7589	Sterimol/B2: 2.78141	Sterimol/B3: 3.23041
Sterimol/B4: 6.10992	Sterimol/L: 18.3273

Surface and Volume Properties
Accessible surface: 557.606	Positive charged surface: 372.089	Negative charged surface: 179.276	Volume: 287.75
Hydrophobic surface: 495.756	Hydrophilic surface: 61.85

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.