MMsINC Database Search


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MMsINC code: MMs00333245

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

OCCCNC(=O)c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C16H16N2O2/c19-9-3-8-17-16(20)11-6-7-15-13(10-11)12-4-1-2-5-14(12)18-15/h1-2,4-7,10,18-19H,3,8-9H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0826 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.66682	SlogP: 2.4333	Reactive groups: 0

Topological Properties
Globularity: 0.00645043	Sterimol/B1: 2.37434	Sterimol/B2: 2.37683	Sterimol/B3: 2.45043
Sterimol/B4: 6.4215	Sterimol/L: 18.6086

Surface and Volume Properties
Accessible surface: 524.691	Positive charged surface: 317.532	Negative charged surface: 196.303	Volume: 260.25
Hydrophobic surface: 406.721	Hydrophilic surface: 117.97

Pharmacophoric Properties
Hydrogen bond donors: 3	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.