MMsINC Database Search


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MMsINC code: MMs02902921

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O3/c1-2-3-4-13-5-9-15(10-6-13)18-17(20)14-7-11-16(12-8-14)19(21)22/h5-12H,2-4H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1989 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -6.16468	SlogP: 4.18967	Reactive groups: 0

Topological Properties
Globularity: 0.0312787	Sterimol/B1: 2.38657	Sterimol/B2: 3.29394	Sterimol/B3: 4.22419
Sterimol/B4: 4.71122	Sterimol/L: 20.1254

Surface and Volume Properties
Accessible surface: 567.634	Positive charged surface: 309.835	Negative charged surface: 257.799	Volume: 288.375
Hydrophobic surface: 424.207	Hydrophilic surface: 143.427

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.