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MMsINC code: MMs01889133

Type: Ionized
Formula: C₁₈H₃₀N₄O₃+2

SMILES:

OCCN1CC[NH+](CC1)C1CC[NH+](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/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.395 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -2.29224	SlogP: -1.3987	Reactive groups: 0

Topological Properties
Globularity: 0.0764143	Sterimol/B1: 2.56179	Sterimol/B2: 3.46874	Sterimol/B3: 5.26364
Sterimol/B4: 6.4907	Sterimol/L: 18.6378

Surface and Volume Properties
Accessible surface: 617.238	Positive charged surface: 449.416	Negative charged surface: 167.822	Volume: 349.375
Hydrophobic surface: 461.806	Hydrophilic surface: 155.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01889132
IBS-ZINC04703463