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MMsINC code: MMs00816889

Type: Ionized
Formula: C₁₈H₂₁N₄O₄+

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CC[NH2+]CC3)cc2)ccc1

InChI:

InChI=1/C18H20N4O4/c1-26-15-4-2-3-14(12-15)20-18(23)13-5-6-16(17(11-13)22(24)25)21-9-7-19-8-10-21/h2-6,11-12,19H,7-10H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.05 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.01428	SlogP: 1.2391	Reactive groups: 0

Topological Properties
Globularity: 0.0358845	Sterimol/B1: 3.06851	Sterimol/B2: 3.19604	Sterimol/B3: 4.14055
Sterimol/B4: 5.6526	Sterimol/L: 19.1507

Surface and Volume Properties
Accessible surface: 616.962	Positive charged surface: 423.459	Negative charged surface: 193.503	Volume: 335.625
Hydrophobic surface: 436.786	Hydrophilic surface: 180.176

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:

MMs00816888
CHEMBRIDGE-ZINC04978063