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MMsINC code: MMs00325171

Type: Ionized
Formula: C₂₀H₂₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)N1CC[NH+](CC1)Cc1ccccc1C)C

InChI:

InChI=1/C20H26N6O2/c1-4-26-16-17(23(3)20(28)22-18(16)27)21-19(26)25-11-9-24(10-12-25)13-15-8-6-5-7-14(15)2/h5-8H,4,9-13H2,1-3H3,(H,22,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4955 kcal/mol

Physical Properties
Molecular Weight: 383.476 g/mol	logS: -3.91484	SlogP: 0.94892	Reactive groups: 0

Topological Properties
Globularity: 0.097839	Sterimol/B1: 2.52664	Sterimol/B2: 3.311	Sterimol/B3: 5.46606
Sterimol/B4: 7.67954	Sterimol/L: 17.957

Surface and Volume Properties
Accessible surface: 639.582	Positive charged surface: 464.524	Negative charged surface: 175.058	Volume: 377.375
Hydrophobic surface: 456.369	Hydrophilic surface: 183.213

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:

MMs00325170
ASINEX-ZINC04316384