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MMsINC code: MMs00849191

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

Oc1ccc2c(n(c(C)c2[N+](=O)[O-])-c2ccccc2)c1CN(C)C

InChI:

InChI=1/C18H19N3O3/c1-12-17(21(23)24)14-9-10-16(22)15(11-19(2)3)18(14)20(12)13-7-5-4-6-8-13/h4-10,22H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.3 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.00577	SlogP: 3.88072	Reactive groups: 0

Topological Properties
Globularity: 0.152725	Sterimol/B1: 2.86717	Sterimol/B2: 2.9463	Sterimol/B3: 4.17475
Sterimol/B4: 8.39616	Sterimol/L: 12.6927

Surface and Volume Properties
Accessible surface: 517.79	Positive charged surface: 308.186	Negative charged surface: 204.747	Volume: 307.625
Hydrophobic surface: 398.3	Hydrophilic surface: 119.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00849192
CHEMDIV-ZINC00292269