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MMsINC code: MMs00535223

Type: Ionized
Formula: C₂₀H₂₇N₄O₅+

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=CNc1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C20H26N4O5/c1-5-24(6-2)11-12-29-19(27)14-7-9-15(10-8-14)21-13-16-17(25)22(3)20(28)23(4)18(16)26/h7-10,13,21H,5-6,11-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0924 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -3.09842	SlogP: 0.1143	Reactive groups: 0

Topological Properties
Globularity: 0.0391821	Sterimol/B1: 2.50769	Sterimol/B2: 4.7533	Sterimol/B3: 5.21865
Sterimol/B4: 6.23926	Sterimol/L: 19.5139

Surface and Volume Properties
Accessible surface: 701.412	Positive charged surface: 495.425	Negative charged surface: 205.987	Volume: 391.25
Hydrophobic surface: 502.478	Hydrophilic surface: 198.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00535222
CHEMBLOCK-ZINC03075286