MMsINC Database Search


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MMsINC code: MMs02996855

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=[N+]([O-])c1c2CCc3ccc(cc3N)CCc(c1)cc2

InChI:

InChI=1/C16H16N2O2/c17-15-9-11-1-2-12-4-6-14(16(10-12)18(19)20)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=275.384 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.60619	SlogP: 3.06068	Reactive groups: 0

Topological Properties
Globularity: 0.324983	Sterimol/B1: 2.25663	Sterimol/B2: 2.83618	Sterimol/B3: 4.89619
Sterimol/B4: 6.09736	Sterimol/L: 10.0055

Surface and Volume Properties
Accessible surface: 404.824	Positive charged surface: 233.68	Negative charged surface: 171.144	Volume: 245.125
Hydrophobic surface: 312.524	Hydrophilic surface: 92.3

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.