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MMsINC code: MMs00817706

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O4/c1-14-3-5-16(6-4-14)21-9-7-20(8-10-21)13-15-11-17(22(24)25)19(23)18(12-15)26-2/h3-6,11-12,23H,7-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.564 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.0795	SlogP: 3.20602	Reactive groups: 0

Topological Properties
Globularity: 0.0990257	Sterimol/B1: 2.56742	Sterimol/B2: 5.01814	Sterimol/B3: 5.57734
Sterimol/B4: 5.89159	Sterimol/L: 17.3365

Surface and Volume Properties
Accessible surface: 627.477	Positive charged surface: 421.239	Negative charged surface: 206.238	Volume: 338.75
Hydrophobic surface: 479.916	Hydrophilic surface: 147.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00817707
CHEMBRIDGE-ZINC04980247