MMsINC Database Search


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MMsINC code: MMs00773738

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CCC1CCCCC1

InChI:

InChI=1/C15H20N2O3/c18-15(11-6-12-4-2-1-3-5-12)16-13-7-9-14(10-8-13)17(19)20/h7-10,12H,1-6,11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8817 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -5.57561	SlogP: 3.8938	Reactive groups: 0

Topological Properties
Globularity: 0.0248175	Sterimol/B1: 2.73003	Sterimol/B2: 3.00106	Sterimol/B3: 3.38757
Sterimol/B4: 4.83501	Sterimol/L: 18.1097

Surface and Volume Properties
Accessible surface: 528.515	Positive charged surface: 328.08	Negative charged surface: 200.436	Volume: 268
Hydrophobic surface: 404.395	Hydrophilic surface: 124.12

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.