MMsINC Database Search


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MMsINC code: MMs00595915

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(N1CCCc2c1cccc2)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O3/c20-17(12-13-7-9-15(10-8-13)19(21)22)18-11-3-5-14-4-1-2-6-16(14)18/h1-2,4,6-10H,3,5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8195 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.48622	SlogP: 3.11664	Reactive groups: 0

Topological Properties
Globularity: 0.0665696	Sterimol/B1: 2.80216	Sterimol/B2: 3.46515	Sterimol/B3: 3.86931
Sterimol/B4: 7.24597	Sterimol/L: 15.7476

Surface and Volume Properties
Accessible surface: 520.856	Positive charged surface: 284.879	Negative charged surface: 235.977	Volume: 277.125
Hydrophobic surface: 423.393	Hydrophilic surface: 97.463

Pharmacophoric Properties
Hydrogen bond donors: 0	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.