MMsINC Database Search


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MMsINC code: MMs00614036

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O=C(c1c(cc(cc1C)C)C)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C17H17NO2/c1-10-8-11(2)15(12(3)9-10)16(19)13-4-6-14(7-5-13)17(18)20/h4-9H,1-3H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0659 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -5.13157	SlogP: 2.94176	Reactive groups: 0

Topological Properties
Globularity: 0.192514	Sterimol/B1: 2.47987	Sterimol/B2: 3.49097	Sterimol/B3: 5.43019
Sterimol/B4: 5.81015	Sterimol/L: 15.0372

Surface and Volume Properties
Accessible surface: 501.082	Positive charged surface: 283.473	Negative charged surface: 217.61	Volume: 270.125
Hydrophobic surface: 376.507	Hydrophilic surface: 124.575

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.