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MMsINC code: MMs01862667

Type: Ionized
Formula: C₂₀H₂₅N₄O₃+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCNC(=O)c1ccncc1

InChI:

InChI=1/C20H24N4O3/c1-27-18-4-2-17(3-5-18)20(26)24-14-12-23(13-15-24)11-10-22-19(25)16-6-8-21-9-7-16/h2-9H,10-15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4415 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -2.18007	SlogP: -0.1391	Reactive groups: 0

Topological Properties
Globularity: 0.0397611	Sterimol/B1: 2.27211	Sterimol/B2: 3.80838	Sterimol/B3: 3.87568
Sterimol/B4: 7.63774	Sterimol/L: 21.0961

Surface and Volume Properties
Accessible surface: 670.739	Positive charged surface: 509.344	Negative charged surface: 161.395	Volume: 366.125
Hydrophobic surface: 542.809	Hydrophilic surface: 127.93

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:

MMs01862666
IBS-ZINC02433519