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MMsINC code: MMs00945335

Type: Ionized
Formula: C₂₃H₂₆N₅O₃+

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H25N5O3/c29-21(16-28-17-25-20-9-5-4-8-19(20)23(28)31)24-14-22(30)27-12-10-26(11-13-27)15-18-6-2-1-3-7-18/h1-9,17H,10-16H2,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3528 kcal/mol

Physical Properties
Molecular Weight: 420.493 g/mol	logS: -4.01113	SlogP: 0.1121	Reactive groups: 0

Topological Properties
Globularity: 0.0537432	Sterimol/B1: 2.88959	Sterimol/B2: 3.18737	Sterimol/B3: 5.35735
Sterimol/B4: 7.33112	Sterimol/L: 21.4033

Surface and Volume Properties
Accessible surface: 727.748	Positive charged surface: 491.713	Negative charged surface: 236.034	Volume: 406.625
Hydrophobic surface: 553.828	Hydrophilic surface: 173.92

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:

MMs00945334
CHEMDIV-ZINC04731081