MMsINC Database Search


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MMsINC code: MMs01616695

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NC(CC)(C)C)cccc2

InChI:

InChI=1/C17H21NO2/c1-5-17(2,3)18-16(19)14-10-12-8-6-7-9-13(12)11-15(14)20-4/h6-11H,5H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6566 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -4.64267	SlogP: 3.7668	Reactive groups: 0

Topological Properties
Globularity: 0.0439946	Sterimol/B1: 3.61977	Sterimol/B2: 3.62853	Sterimol/B3: 4.19525
Sterimol/B4: 7.27751	Sterimol/L: 15.19

Surface and Volume Properties
Accessible surface: 526.108	Positive charged surface: 345.872	Negative charged surface: 167.732	Volume: 281.75
Hydrophobic surface: 449.886	Hydrophilic surface: 76.222

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.