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MMsINC code: MMs01697593

Type: Ionized
Formula: C₁₅H₂₃N₄O₄+

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C[NH+](CC(=O)NC(C)C)CC

InChI:

InChI=1/C15H22N4O4/c1-4-18(9-14(20)16-11(2)3)10-15(21)17-12-6-5-7-13(8-12)19(22)23/h5-8,11H,4,9-10H2,1-3H3,(H,16,20)(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6759 kcal/mol

Physical Properties
Molecular Weight: 323.373 g/mol	logS: -3.4049	SlogP: -0.0373	Reactive groups: 0

Topological Properties
Globularity: 0.084479	Sterimol/B1: 2.49097	Sterimol/B2: 4.01585	Sterimol/B3: 4.42651
Sterimol/B4: 8.95405	Sterimol/L: 17.3935

Surface and Volume Properties
Accessible surface: 612.389	Positive charged surface: 377.422	Negative charged surface: 234.967	Volume: 316.375
Hydrophobic surface: 386.887	Hydrophilic surface: 225.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01697592
ENAMINE-ZINC06787720