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MMsINC code: MMs03426022

Type: Ionized
Formula: C₂₀H₂₉N₄OS+

SMILES:

S=C(N(Cc1ccc(OC)cc1)Cc1cccnc1)NCCC[NH+](C)C

InChI:

InChI=1/C20H28N4OS/c1-23(2)13-5-12-22-20(26)24(16-18-6-4-11-21-14-18)15-17-7-9-19(25-3)10-8-17/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9719 kcal/mol

Physical Properties
Molecular Weight: 373.545 g/mol	logS: -3.35523	SlogP: 2.0343	Reactive groups: 0

Topological Properties
Globularity: 0.0717537	Sterimol/B1: 2.43598	Sterimol/B2: 3.38412	Sterimol/B3: 5.58651
Sterimol/B4: 9.43441	Sterimol/L: 18.7546

Surface and Volume Properties
Accessible surface: 697.54	Positive charged surface: 530.779	Negative charged surface: 166.761	Volume: 389.625
Hydrophobic surface: 555.208	Hydrophilic surface: 142.332

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:

MMs03426021
PUBCHEM-ZINC05878976