MMsINC Database Search


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MMsINC code: MMs02219905

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.283 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.87042	SlogP: 3.4976	Reactive groups: 0

Topological Properties
Globularity: 0.124836	Sterimol/B1: 2.18119	Sterimol/B2: 3.07212	Sterimol/B3: 3.99241
Sterimol/B4: 6.8988	Sterimol/L: 13.4475

Surface and Volume Properties
Accessible surface: 454.637	Positive charged surface: 241.277	Negative charged surface: 213.36	Volume: 237.25
Hydrophobic surface: 363.092	Hydrophilic surface: 91.545

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.