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MMsINC code: MMs00779237

Type: Ionized
Formula: C₁₈H₂₀ClN₄O₃+

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CC[NH2+]CC3)cc2)ccc1C

InChI:

InChI=1/C18H19ClN4O3/c1-12-2-4-14(11-15(12)19)21-18(24)13-3-5-16(17(10-13)23(25)26)22-8-6-20-7-9-22/h2-5,10-11,20H,6-9H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.486 kcal/mol

Physical Properties
Molecular Weight: 375.836 g/mol	logS: -4.85866	SlogP: 2.19232	Reactive groups: 0

Topological Properties
Globularity: 0.0354495	Sterimol/B1: 3.39829	Sterimol/B2: 3.42897	Sterimol/B3: 3.56641
Sterimol/B4: 5.01456	Sterimol/L: 19.207

Surface and Volume Properties
Accessible surface: 616.512	Positive charged surface: 366.666	Negative charged surface: 249.846	Volume: 342.875
Hydrophobic surface: 448.025	Hydrophilic surface: 168.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00779236
CHEMBRIDGE-ZINC04706806