MMsINC Database Search


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MMsINC code: MMs00587397

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1c(cc(NC(=O)c2ccc(cc2)C)cc1C)C

InChI:

InChI=1/C16H17NO2/c1-10-4-6-13(7-5-10)16(19)17-14-8-11(2)15(18)12(3)9-14/h4-9,18H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2835 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.78778	SlogP: 3.56976	Reactive groups: 0

Topological Properties
Globularity: 0.0225351	Sterimol/B1: 2.51969	Sterimol/B2: 3.01864	Sterimol/B3: 4.45994
Sterimol/B4: 4.87043	Sterimol/L: 15.752

Surface and Volume Properties
Accessible surface: 512.856	Positive charged surface: 310.465	Negative charged surface: 202.391	Volume: 259.625
Hydrophobic surface: 439.925	Hydrophilic surface: 72.931

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.