MMsINC Database Search


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MMsINC code: MMs02709358

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C(N1CCCCC1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3/c1-11(14(17)15-9-3-2-4-10-15)12-5-7-13(8-6-12)16(18)19/h5-8,11H,2-4,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.388 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.23264	SlogP: 2.7108	Reactive groups: 0

Topological Properties
Globularity: 0.233955	Sterimol/B1: 2.22437	Sterimol/B2: 3.3767	Sterimol/B3: 4.06029
Sterimol/B4: 7.905	Sterimol/L: 12.1198

Surface and Volume Properties
Accessible surface: 471.152	Positive charged surface: 290.326	Negative charged surface: 180.826	Volume: 251.5
Hydrophobic surface: 346.287	Hydrophilic surface: 124.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.