MMsINC Database Search


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MMsINC code: MMs00396137

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1cc(C)c(NCc2ccc(cc2C)C)cc1

InChI:

InChI=1/C16H18N2O2/c1-11-4-5-14(12(2)8-11)10-17-16-7-6-15(18(19)20)9-13(16)3/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4628 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.84778	SlogP: 4.39856	Reactive groups: 0

Topological Properties
Globularity: 0.0963822	Sterimol/B1: 3.47288	Sterimol/B2: 4.22925	Sterimol/B3: 4.32861
Sterimol/B4: 4.68453	Sterimol/L: 16.5315

Surface and Volume Properties
Accessible surface: 520.572	Positive charged surface: 274.995	Negative charged surface: 245.577	Volume: 272.625
Hydrophobic surface: 429.579	Hydrophilic surface: 90.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.