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MMsINC code: MMs00395941

Type: Ionized
Formula: C₂₀H₂₇N₆O₂+

SMILES:

O=C1N(CC)C(=O)N(c2nc(n(c12)Cc1ccccc1)N1CC[NH+](CC1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2113 kcal/mol

Physical Properties
Molecular Weight: 383.476 g/mol	logS: -3.33493	SlogP: 0.5644	Reactive groups: 0

Topological Properties
Globularity: 0.130346	Sterimol/B1: 3.95555	Sterimol/B2: 4.32938	Sterimol/B3: 5.96333
Sterimol/B4: 6.50966	Sterimol/L: 16.2522

Surface and Volume Properties
Accessible surface: 630.959	Positive charged surface: 498.211	Negative charged surface: 132.748	Volume: 378.875
Hydrophobic surface: 478.668	Hydrophilic surface: 152.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00395940
ASINEX-ZINC04891488