MMsINC Database Search


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MMsINC code: MMs01211225

Type: Ionized
Formula: C₂₂H₃₄N₅OS+

SMILES:

S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N(CC)CC)CC

InChI:

InChI=1/C22H33N5OS/c1-6-19-15-20(27(7-2)8-3)25-22(24-19)29-16-17-9-11-18(12-10-17)21(28)23-13-14-26(4)5/h9-12,15H,6-8,13-14,16H2,1-5H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8109 kcal/mol

Physical Properties
Molecular Weight: 416.614 g/mol	logS: -5.10666	SlogP: 2.31817	Reactive groups: 0

Topological Properties
Globularity: 0.0328743	Sterimol/B1: 2.4291	Sterimol/B2: 2.5339	Sterimol/B3: 5.63656
Sterimol/B4: 9.66863	Sterimol/L: 23.4925

Surface and Volume Properties
Accessible surface: 795.233	Positive charged surface: 602.16	Negative charged surface: 193.073	Volume: 434.75
Hydrophobic surface: 564.918	Hydrophilic surface: 230.315

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:

MMs01211224
COMGENEX-ZINC06801830