MMsINC Database Search


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MMsINC code: MMs01620760

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O=C(C)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C17H17NO2/c1-11-4-5-15(10-12(11)2)17(20)18-16-8-6-14(7-9-16)13(3)19/h4-10H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5116 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.61498	SlogP: 3.75834	Reactive groups: 0

Topological Properties
Globularity: 0.0157187	Sterimol/B1: 2.74518	Sterimol/B2: 2.98701	Sterimol/B3: 3.12024
Sterimol/B4: 4.96641	Sterimol/L: 17.4677

Surface and Volume Properties
Accessible surface: 526.665	Positive charged surface: 294.78	Negative charged surface: 231.885	Volume: 271.875
Hydrophobic surface: 447.043	Hydrophilic surface: 79.622

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.