MMsINC Database Search


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MMsINC code: MMs00352355

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

o1cccc1CNC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O2/c20-17(19-12-14-6-4-10-21-14)9-3-5-13-11-18-16-8-2-1-7-15(13)16/h1-2,4,6-8,10-11,18H,3,5,9,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0022 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.48554	SlogP: 3.66637	Reactive groups: 0

Topological Properties
Globularity: 0.0345577	Sterimol/B1: 2.54145	Sterimol/B2: 3.12706	Sterimol/B3: 3.67642
Sterimol/B4: 6.91825	Sterimol/L: 18.2901

Surface and Volume Properties
Accessible surface: 564.375	Positive charged surface: 334.55	Negative charged surface: 225.106	Volume: 283.125
Hydrophobic surface: 449.52	Hydrophilic surface: 114.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.