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MMsINC code: MMs03273538

Type: Ionized
Formula: C₂₁H₃₃N₄O₄+

SMILES:

O=C(N(CC(=O)NC1CCCCC1)CC[NH+](CC)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H32N4O4/c1-3-23(4-2)14-15-24(16-20(26)22-18-8-6-5-7-9-18)21(27)17-10-12-19(13-11-17)25(28)29/h10-13,18H,3-9,14-16H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8235 kcal/mol

Physical Properties
Molecular Weight: 405.519 g/mol	logS: -4.38688	SlogP: 1.4106	Reactive groups: 0

Topological Properties
Globularity: 0.0594468	Sterimol/B1: 2.77646	Sterimol/B2: 2.81221	Sterimol/B3: 4.14772
Sterimol/B4: 10.226	Sterimol/L: 18.0137

Surface and Volume Properties
Accessible surface: 700.291	Positive charged surface: 471.777	Negative charged surface: 228.514	Volume: 410.5
Hydrophobic surface: 490.633	Hydrophilic surface: 209.658

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

MMs03273537
PUBCHEM-ZINC05453244