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MMsINC code: MMs01891494

Type: Ionized
Formula: C₁₈H₂₆N₃O₃+

SMILES:

O=C(N1CCCCC1)C1CCC[NH+](C1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H25N3O3/c22-18(20-11-4-1-5-12-20)16-8-6-10-19(14-16)13-15-7-2-3-9-17(15)21(23)24/h2-3,7,9,16H,1,4-6,8,10-14H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3307 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.15176	SlogP: 1.6686	Reactive groups: 0

Topological Properties
Globularity: 0.0973258	Sterimol/B1: 2.72415	Sterimol/B2: 4.45253	Sterimol/B3: 4.53448
Sterimol/B4: 5.7706	Sterimol/L: 16.1463

Surface and Volume Properties
Accessible surface: 575.827	Positive charged surface: 394.559	Negative charged surface: 181.268	Volume: 330.875
Hydrophobic surface: 480.953	Hydrophilic surface: 94.874

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:

MMs01891493
IBS-ZINC04746215