MMsINC Database Search


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MMsINC code: MMs01946120

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

o1cccc1CNC(=O)C(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C17H18N2O2/c1-12(17(20)19-11-14-5-4-8-21-14)9-13-10-18-16-7-3-2-6-15(13)16/h2-8,10,12,18H,9,11H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0758 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.48554	SlogP: 3.52227	Reactive groups: 0

Topological Properties
Globularity: 0.0694398	Sterimol/B1: 2.52102	Sterimol/B2: 2.89155	Sterimol/B3: 4.8024
Sterimol/B4: 6.54124	Sterimol/L: 16.492

Surface and Volume Properties
Accessible surface: 547.414	Positive charged surface: 312.654	Negative charged surface: 230.51	Volume: 283.5
Hydrophobic surface: 428.345	Hydrophilic surface: 119.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.