MMsINC Database Search


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MMsINC code: MMs00295576

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C12H16N2O2/c1-10-6-8-13(9-7-10)11-2-4-12(5-3-11)14(15)16/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3191 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -3.37189	SlogP: 2.8311	Reactive groups: 0

Topological Properties
Globularity: 0.0423063	Sterimol/B1: 2.93994	Sterimol/B2: 3.07962	Sterimol/B3: 3.61347
Sterimol/B4: 3.6302	Sterimol/L: 14.2988

Surface and Volume Properties
Accessible surface: 425.574	Positive charged surface: 256.821	Negative charged surface: 168.753	Volume: 215.375
Hydrophobic surface: 311.778	Hydrophilic surface: 113.796

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.