MMsINC Database Search


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MMsINC code: MMs00136490

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)N(CC)CC

InChI:

InChI=1/C17H18N2O2/c1-3-18(4-2)15(20)11-19-14-10-6-8-12-7-5-9-13(16(12)14)17(19)21/h5-10H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1215 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.20226	SlogP: 2.6684	Reactive groups: 0

Topological Properties
Globularity: 0.102982	Sterimol/B1: 2.42551	Sterimol/B2: 2.79076	Sterimol/B3: 4.82546
Sterimol/B4: 6.73451	Sterimol/L: 13.7155

Surface and Volume Properties
Accessible surface: 511.915	Positive charged surface: 313	Negative charged surface: 189.349	Volume: 282.75
Hydrophobic surface: 403.661	Hydrophilic surface: 108.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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.