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MMsINC code: MMs00542623

Type: Ionized
Formula: C₂₀H₂₇N₄O₃+

SMILES:

OCC[NH+]1CCN(CC1)c1cc(NC(C)c2ccccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C20H26N4O3/c1-16(17-5-3-2-4-6-17)21-19-15-18(7-8-20(19)24(26)27)23-11-9-22(10-12-23)13-14-25/h2-8,15-16,21,25H,9-14H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.178 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.81389	SlogP: 1.5606	Reactive groups: 0

Topological Properties
Globularity: 0.075682	Sterimol/B1: 2.26359	Sterimol/B2: 3.27537	Sterimol/B3: 6.14885
Sterimol/B4: 7.72544	Sterimol/L: 17.8517

Surface and Volume Properties
Accessible surface: 654.939	Positive charged surface: 441.249	Negative charged surface: 213.69	Volume: 367.625
Hydrophobic surface: 491.019	Hydrophilic surface: 163.92

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

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:

MMs00542622
CHEMBLOCK-ZINC04117524