MMsINC Database Search


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MMsINC code: MMs00496590

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CNc1ccccc1C

InChI:

InChI=1/C14H14N2O2/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6747 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.89994	SlogP: 3.78172	Reactive groups: 0

Topological Properties
Globularity: 0.121158	Sterimol/B1: 2.22086	Sterimol/B2: 3.9223	Sterimol/B3: 5.02002
Sterimol/B4: 6.39052	Sterimol/L: 14.8216

Surface and Volume Properties
Accessible surface: 479.088	Positive charged surface: 239.219	Negative charged surface: 239.869	Volume: 237.125
Hydrophobic surface: 386.921	Hydrophilic surface: 92.167

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.