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MMsINC code: MMs00765600

Type: Ionized
Formula: C₁₉H₂₀N₃O₅+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H19N3O5/c23-19(15-3-1-2-4-16(15)22(24)25)21-9-7-20(8-10-21)12-14-5-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4328 kcal/mol

Physical Properties
Molecular Weight: 370.385 g/mol	logS: -3.96059	SlogP: 1.1308	Reactive groups: 0

Topological Properties
Globularity: 0.122824	Sterimol/B1: 2.57479	Sterimol/B2: 2.74258	Sterimol/B3: 5.60696
Sterimol/B4: 7.06492	Sterimol/L: 16.6966

Surface and Volume Properties
Accessible surface: 600.467	Positive charged surface: 377.378	Negative charged surface: 223.089	Volume: 338.375
Hydrophobic surface: 437.281	Hydrophilic surface: 163.186

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

search links for this molecule:

Parent related molecule:

MMs00765599
CHEMBRIDGE-ZINC04194989