MMsINC Database Search


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MMsINC code: MMs02337671

Type: Ionized
Formula: C₁₇H₁₉N₂O₄+

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CC[NH2+]CCc1ccccc1

InChI:

InChI=1/C17H18N2O4/c20-17(15-6-8-16(9-7-15)19(21)22)23-13-12-18-11-10-14-4-2-1-3-5-14/h1-9,18H,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2488 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.12876	SlogP: 1.55767	Reactive groups: 0

Topological Properties
Globularity: 0.0297222	Sterimol/B1: 3.05831	Sterimol/B2: 3.52941	Sterimol/B3: 4.0732
Sterimol/B4: 6.76109	Sterimol/L: 18.1965

Surface and Volume Properties
Accessible surface: 601.469	Positive charged surface: 342.761	Negative charged surface: 258.708	Volume: 306
Hydrophobic surface: 452.365	Hydrophilic surface: 149.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02337670
NCID-ZINC01710489