MMsINC Database Search


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MMsINC code: MMs00343657

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCC(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20N2O2/c21-20(22)18-8-6-17(7-9-18)19-12-10-16(11-13-19)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.345 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.87405	SlogP: 4.05387	Reactive groups: 0

Topological Properties
Globularity: 0.065455	Sterimol/B1: 2.84126	Sterimol/B2: 2.94582	Sterimol/B3: 4.38862
Sterimol/B4: 5.84145	Sterimol/L: 17.0328

Surface and Volume Properties
Accessible surface: 539.029	Positive charged surface: 305.688	Negative charged surface: 233.341	Volume: 292.875
Hydrophobic surface: 445.538	Hydrophilic surface: 93.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.