MMsINC Database Search


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MMsINC code: MMs00498296

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C(N(CCc1ccc([n+]([O-])c1)C)c1ccccc1)C

InChI:

InChI=1/C16H18N2O2/c1-13-8-9-15(12-18(13)20)10-11-17(14(2)19)16-6-4-3-5-7-16/h3-9,12H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.324 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.70625	SlogP: 2.22399	Reactive groups: 0

Topological Properties
Globularity: 0.0299402	Sterimol/B1: 2.48235	Sterimol/B2: 3.05204	Sterimol/B3: 4.19982
Sterimol/B4: 6.24896	Sterimol/L: 15.3058

Surface and Volume Properties
Accessible surface: 504.688	Positive charged surface: 268.977	Negative charged surface: 235.711	Volume: 270.25
Hydrophobic surface: 438.473	Hydrophilic surface: 66.215

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.