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MMsINC code: MMs00814685

Type: Ionized
Formula: C₂₀H₂₃N₄O₄+

SMILES:

O=C(c1cc([N+](=O)[O-])ccc1NC(=O)CN1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C20H22N4O4/c1-22-9-11-23(12-10-22)14-19(25)21-18-8-7-16(24(27)28)13-17(18)20(26)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.636 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -4.37024	SlogP: 0.5946	Reactive groups: 0

Topological Properties
Globularity: 0.0953496	Sterimol/B1: 2.61347	Sterimol/B2: 4.92079	Sterimol/B3: 5.08732
Sterimol/B4: 7.4249	Sterimol/L: 16.4547

Surface and Volume Properties
Accessible surface: 653.445	Positive charged surface: 422.122	Negative charged surface: 231.323	Volume: 363
Hydrophobic surface: 477.132	Hydrophilic surface: 176.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00814684
CHEMBRIDGE-ZINC04954691