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MMsINC code: MMs00784144

Type: Ionized
Formula: C₂₀H₂₂N₃O₅+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C20H21N3O5/c1-14-2-4-16(11-17(14)23(25)26)20(24)22-8-6-21(7-9-22)12-15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.864 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -4.12106	SlogP: 1.43922	Reactive groups: 0

Topological Properties
Globularity: 0.096165	Sterimol/B1: 2.29229	Sterimol/B2: 3.70179	Sterimol/B3: 4.96794
Sterimol/B4: 7.71227	Sterimol/L: 18.2638

Surface and Volume Properties
Accessible surface: 641.779	Positive charged surface: 406.123	Negative charged surface: 235.656	Volume: 354.75
Hydrophobic surface: 460.893	Hydrophilic surface: 180.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00784143
CHEMBRIDGE-ZINC04754407