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MMsINC code: MMs01665471

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

Oc1ccc(cc1CN(CC)CC)C(=O)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H22N2O4/c1-3-21(4-2)14-17-13-16(10-12-20(17)24)19(23)11-9-15-7-5-6-8-18(15)22(25)26/h5-13,24H,3-4,14H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.731 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.91766	SlogP: 4.3047	Reactive groups: 1

Topological Properties
Globularity: 0.0295996	Sterimol/B1: 2.18382	Sterimol/B2: 4.46522	Sterimol/B3: 4.93508
Sterimol/B4: 5.20443	Sterimol/L: 19.1236

Surface and Volume Properties
Accessible surface: 622.12	Positive charged surface: 335.221	Negative charged surface: 286.899	Volume: 344.5
Hydrophobic surface: 428.532	Hydrophilic surface: 193.588

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

MMs01665472
ENAMINE-ZINC06509100