MMsINC Database Search


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MMsINC code: MMs01943399

Type: Ionized
Formula: C₂₀H₂₈N₅O+

SMILES:

O(C)c1ccc(-n2c3ncnc(NCCC[NH+](C)C)c3c(C)c2C)cc1

InChI:

InChI=1/C20H27N5O/c1-14-15(2)25(16-7-9-17(26-5)10-8-16)20-18(14)19(22-13-23-20)21-11-6-12-24(3)4/h7-10,13H,6,11-12H2,1-5H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3278 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -4.2398	SlogP: 1.99244	Reactive groups: 0

Topological Properties
Globularity: 0.0200651	Sterimol/B1: 2.43793	Sterimol/B2: 3.14711	Sterimol/B3: 3.2272
Sterimol/B4: 7.78096	Sterimol/L: 21.9891

Surface and Volume Properties
Accessible surface: 672.977	Positive charged surface: 542.009	Negative charged surface: 125.601	Volume: 371.625
Hydrophobic surface: 541.358	Hydrophilic surface: 131.619

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

search links for this molecule:

Parent related molecule:

MMs01943398
IBS-ZINC05349096