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MMsINC code: MMs02643952

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O=C(N(CC)CC)C1CCC[NH+](C1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H25N3O3/c1-3-19(4-2)17(21)15-6-5-11-18(13-15)12-14-7-9-16(10-8-14)20(22)23/h7-10,15H,3-6,11-13H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3132 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.05203	SlogP: 1.5245	Reactive groups: 0

Topological Properties
Globularity: 0.0888927	Sterimol/B1: 2.15856	Sterimol/B2: 3.97675	Sterimol/B3: 4.04971
Sterimol/B4: 6.84189	Sterimol/L: 17.6855

Surface and Volume Properties
Accessible surface: 590.938	Positive charged surface: 382.77	Negative charged surface: 208.168	Volume: 324.25
Hydrophobic surface: 430.164	Hydrophilic surface: 160.774

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

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Parent related molecule:

MMs02643951
PUBCHEM-ZINC00238587