MMsINC Database Search


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MMsINC code: MMs02317184

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1c(cccc1C(=O)NCCCC)-c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-2-3-12-18-17(20)15-11-7-10-14(16(15)19)13-8-5-4-6-9-13/h4-11,19H,2-3,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3885 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.63964	SlogP: 3.5891	Reactive groups: 0

Topological Properties
Globularity: 0.0242249	Sterimol/B1: 2.95078	Sterimol/B2: 2.99051	Sterimol/B3: 3.99608
Sterimol/B4: 5.05531	Sterimol/L: 18.5188

Surface and Volume Properties
Accessible surface: 544.969	Positive charged surface: 353.321	Negative charged surface: 186.265	Volume: 279.875
Hydrophobic surface: 453.78	Hydrophilic surface: 91.189

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.