MMsINC Database Search


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MMsINC code: MMs03002052

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)C1CC1c1ccccc1

InChI:

InChI=1/C17H16N2O2/c18-16(20)12-6-8-13(9-7-12)19-17(21)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,18,20)(H,19,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7482 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.65011	SlogP: 2.5277	Reactive groups: 0

Topological Properties
Globularity: 0.0857967	Sterimol/B1: 2.55499	Sterimol/B2: 3.24827	Sterimol/B3: 3.97266
Sterimol/B4: 7.53652	Sterimol/L: 13.9125

Surface and Volume Properties
Accessible surface: 513.781	Positive charged surface: 306.39	Negative charged surface: 207.391	Volume: 274.125
Hydrophobic surface: 360.578	Hydrophilic surface: 153.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.