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MMsINC code: MMs01891496

Type: Ionized
Formula: C₁₇H₂₄N₃O₃+

SMILES:

O=C(N1CCCC1)C1CCC[NH+](C1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H23N3O3/c21-17(19-10-3-4-11-19)15-7-5-9-18(13-15)12-14-6-1-2-8-16(14)20(22)23/h1-2,6,8,15H,3-5,7,9-13H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7114 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.94999	SlogP: 1.2785	Reactive groups: 0

Topological Properties
Globularity: 0.0829879	Sterimol/B1: 3.09681	Sterimol/B2: 3.60751	Sterimol/B3: 4.17125
Sterimol/B4: 5.94487	Sterimol/L: 17.2082

Surface and Volume Properties
Accessible surface: 560.775	Positive charged surface: 382.997	Negative charged surface: 177.778	Volume: 312.875
Hydrophobic surface: 462.041	Hydrophilic surface: 98.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01891495
IBS-ZINC04746218