MMsINC Database Search


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MMsINC code: MMs03025444

Type: Ionized
Formula: C₁₉H₂₂N₃S+

SMILES:

S1c2c(cc(N)cc2)C(N2CC[NH+](CC2)C)=Cc2c1cccc2

InChI:

InChI=1/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.95 kcal/mol

Physical Properties
Molecular Weight: 324.472 g/mol	logS: -4.53858	SlogP: 2.0618	Reactive groups: 0

Topological Properties
Globularity: 0.118624	Sterimol/B1: 3.33094	Sterimol/B2: 3.76373	Sterimol/B3: 4.62179
Sterimol/B4: 6.71366	Sterimol/L: 15.4166

Surface and Volume Properties
Accessible surface: 562.002	Positive charged surface: 404.247	Negative charged surface: 157.756	Volume: 325.75
Hydrophobic surface: 413.303	Hydrophilic surface: 148.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03025443
PUBCHEM-ZINC03624640