MMsINC Database Search


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MMsINC code: MMs03028461

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1c(cccc1C(=O)N(CC)CC)-c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-3-18(4-2)17(20)15-12-8-11-14(16(15)19)13-9-6-5-7-10-13/h5-12,19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1297 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.14387	SlogP: 3.5412	Reactive groups: 0

Topological Properties
Globularity: 0.114073	Sterimol/B1: 2.6662	Sterimol/B2: 3.89375	Sterimol/B3: 5.43863
Sterimol/B4: 5.83189	Sterimol/L: 15.4591

Surface and Volume Properties
Accessible surface: 512.659	Positive charged surface: 316.916	Negative charged surface: 192.451	Volume: 278.5
Hydrophobic surface: 414.68	Hydrophilic surface: 97.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.