MMsINC Database Search


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MMsINC code: MMs03156443

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1NC(C)c1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-11(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)16(17)18/h2-11,15H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.37 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -4.06668	SlogP: 3.8634	Reactive groups: 0

Topological Properties
Globularity: 0.0935649	Sterimol/B1: 2.23784	Sterimol/B2: 2.49381	Sterimol/B3: 4.8849
Sterimol/B4: 6.64443	Sterimol/L: 13.9038

Surface and Volume Properties
Accessible surface: 461.28	Positive charged surface: 227.246	Negative charged surface: 234.034	Volume: 237
Hydrophobic surface: 367.764	Hydrophilic surface: 93.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.