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MMsINC code: MMs02962308

Type: Ionized
Formula: C₂₀H₂₉N₄S+

SMILES:

S=C(Nc1ccccc1CC)N(C(C)c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C20H28N4S/c1-5-17-9-6-7-11-19(17)22-20(25)24(14-13-23(3)4)16(2)18-10-8-12-21-15-18/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7121 kcal/mol

Physical Properties
Molecular Weight: 357.546 g/mol	logS: -4.16194	SlogP: 2.64397	Reactive groups: 0

Topological Properties
Globularity: 0.157411	Sterimol/B1: 3.90916	Sterimol/B2: 3.92189	Sterimol/B3: 4.40954
Sterimol/B4: 7.90377	Sterimol/L: 15.6267

Surface and Volume Properties
Accessible surface: 618.528	Positive charged surface: 430.446	Negative charged surface: 188.082	Volume: 382.75
Hydrophobic surface: 477.961	Hydrophilic surface: 140.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02962307
PUBCHEM-ZINC02934115