MMsINC Database Search


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MMsINC code: MMs00817707

Type: Ionized
Formula: C₁₉H₂₄N₃O₄+

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)C[NH+]1CCN(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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.346 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.05511	SlogP: 1.78892	Reactive groups: 0

Topological Properties
Globularity: 0.0514554	Sterimol/B1: 2.81264	Sterimol/B2: 4.16601	Sterimol/B3: 5.14382
Sterimol/B4: 5.56723	Sterimol/L: 18.1433

Surface and Volume Properties
Accessible surface: 634.586	Positive charged surface: 433.163	Negative charged surface: 201.423	Volume: 347.5
Hydrophobic surface: 484.016	Hydrophilic surface: 150.57

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

MMs00817706
CHEMBRIDGE-ZINC04980247