MMsINC Database Search


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MMsINC code: MMs00791680

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)CC(C)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12(14-6-4-3-5-7-14)11-17(20)18-16-9-8-15(19(21)22)10-13(16)2/h3-10,12H,11H2,1-2H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8922 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.76418	SlogP: 4.03552	Reactive groups: 0

Topological Properties
Globularity: 0.0472797	Sterimol/B1: 1.98502	Sterimol/B2: 3.03903	Sterimol/B3: 3.95869
Sterimol/B4: 6.81415	Sterimol/L: 17.9637

Surface and Volume Properties
Accessible surface: 549.192	Positive charged surface: 294.018	Negative charged surface: 255.174	Volume: 288.625
Hydrophobic surface: 425.333	Hydrophilic surface: 123.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.