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MMsINC code: MMs01889132

Type: Neutral
Formula: C₁₈H₂₈N₄O₃

SMILES:

OCCN1CCN(CC1)C1CCN(CC1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H28N4O3/c23-13-12-19-8-10-21(11-9-19)17-4-6-20(7-5-17)15-16-2-1-3-18(14-16)22(24)25/h1-3,14,17,23H,4-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.026 kcal/mol

Physical Properties
Molecular Weight: 348.447 g/mol	logS: -2.34102	SlogP: 1.4355	Reactive groups: 0

Topological Properties
Globularity: 0.0722411	Sterimol/B1: 2.52861	Sterimol/B2: 2.71909	Sterimol/B3: 5.99549
Sterimol/B4: 6.09561	Sterimol/L: 18.8431

Surface and Volume Properties
Accessible surface: 620.16	Positive charged surface: 452.664	Negative charged surface: 167.496	Volume: 338.25
Hydrophobic surface: 475.958	Hydrophilic surface: 144.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01889133
IBS-ZINC04703463