MMsINC Database Search


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MMsINC code: MMs00267050

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

OC=1c2c(NC(=O)C=1CCCCCC)cccc2

InChI:

InChI=1/C15H19NO2/c1-2-3-4-5-9-12-14(17)11-8-6-7-10-13(11)16-15(12)18/h6-8,10H,2-5,9H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6175 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -4.48232	SlogP: 3.8782	Reactive groups: 0

Topological Properties
Globularity: 0.0546902	Sterimol/B1: 2.11454	Sterimol/B2: 3.77506	Sterimol/B3: 4.55222
Sterimol/B4: 4.69512	Sterimol/L: 16.8834

Surface and Volume Properties
Accessible surface: 498.625	Positive charged surface: 335.311	Negative charged surface: 163.314	Volume: 251.125
Hydrophobic surface: 382.66	Hydrophilic surface: 115.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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.