MMsINC Database Search


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MMsINC code: MMs00810976

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O1C(CN(CC1C)CCOc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H20N2O4/c1-11-9-15(10-12(2)20-11)7-8-19-14-6-4-3-5-13(14)16(17)18/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9776 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -3.06928	SlogP: 2.0828	Reactive groups: 0

Topological Properties
Globularity: 0.174796	Sterimol/B1: 2.13656	Sterimol/B2: 2.30891	Sterimol/B3: 5.99647
Sterimol/B4: 6.98163	Sterimol/L: 13.3371

Surface and Volume Properties
Accessible surface: 503.036	Positive charged surface: 332.255	Negative charged surface: 170.78	Volume: 268.375
Hydrophobic surface: 391.476	Hydrophilic surface: 111.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00810977
CHEMBRIDGE-ZINC04913464