MMsINC Database Search


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MMsINC code: MMs02948242

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(CCNc1ccc(cc1)CC)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0392 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.94188	SlogP: 3.84207	Reactive groups: 0

Topological Properties
Globularity: 0.0128244	Sterimol/B1: 2.045	Sterimol/B2: 3.55363	Sterimol/B3: 3.59014
Sterimol/B4: 4.57112	Sterimol/L: 20.2657

Surface and Volume Properties
Accessible surface: 575.542	Positive charged surface: 309.854	Negative charged surface: 265.688	Volume: 289.875
Hydrophobic surface: 421.426	Hydrophilic surface: 154.116

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