MMsINC Database Search


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MMsINC code: MMs00600474

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CNc1cc(ccc1)C

InChI:

InChI=1/C14H14N2O2/c1-11-3-2-4-13(9-11)15-10-12-5-7-14(8-6-12)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)=68.1614 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -4.21339	SlogP: 3.78172	Reactive groups: 0

Topological Properties
Globularity: 0.0632151	Sterimol/B1: 2.33224	Sterimol/B2: 3.61765	Sterimol/B3: 3.61797
Sterimol/B4: 6.02107	Sterimol/L: 15.7047

Surface and Volume Properties
Accessible surface: 484.619	Positive charged surface: 244.858	Negative charged surface: 239.761	Volume: 235.5
Hydrophobic surface: 385.194	Hydrophilic surface: 99.425

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.