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MMsINC code: MMs02982045

Type: Ionized
Formula: C₁₉H₂₇N₄OS+

SMILES:

S=C(Nc1cc(OC)ccc1)N(C(C)c1ncccc1)CC[NH+](C)C

InChI:

InChI=1/C19H26N4OS/c1-15(18-10-5-6-11-20-18)23(13-12-22(2)3)19(25)21-16-8-7-9-17(14-16)24-4/h5-11,14-15H,12-13H2,1-4H3,(H,21,25)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1639 kcal/mol

Physical Properties
Molecular Weight: 359.518 g/mol	logS: -3.68955	SlogP: 2.0902	Reactive groups: 0

Topological Properties
Globularity: 0.18241	Sterimol/B1: 2.15003	Sterimol/B2: 6.08931	Sterimol/B3: 6.88461
Sterimol/B4: 7.31461	Sterimol/L: 14.8845

Surface and Volume Properties
Accessible surface: 661.106	Positive charged surface: 486.124	Negative charged surface: 174.982	Volume: 374.125
Hydrophobic surface: 531.068	Hydrophilic surface: 130.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02982044
PUBCHEM-ZINC03025931