MMsINC Database Search


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MMsINC code: MMs02463506

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=[N+]([O-])c1ccc(NCCCc2ccccc2)cc1

InChI:

InChI=1/C15H16N2O2/c18-17(19)15-10-8-14(9-11-15)16-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8372 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -4.00271	SlogP: 3.63947	Reactive groups: 0

Topological Properties
Globularity: 0.044807	Sterimol/B1: 3.52172	Sterimol/B2: 3.6171	Sterimol/B3: 3.61942
Sterimol/B4: 4.09363	Sterimol/L: 18.003

Surface and Volume Properties
Accessible surface: 512.227	Positive charged surface: 271.32	Negative charged surface: 240.906	Volume: 254.125
Hydrophobic surface: 411.133	Hydrophilic surface: 101.094

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.