MMsINC Database Search


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MMsINC code: MMs01011215

Type: Ionized
Formula: C₂₃H₂₅N₄O₂S+

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(OCC)cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C23H24N4O2S/c1-3-29-18-7-4-16(5-8-18)19-15-27-20-9-6-17(14-21(20)30-23(27)24-19)22(28)26-12-10-25(2)11-13-26/h4-9,14-15H,3,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.784 kcal/mol

Physical Properties
Molecular Weight: 421.545 g/mol	logS: -5.74801	SlogP: 2.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0388363	Sterimol/B1: 3.55033	Sterimol/B2: 3.93352	Sterimol/B3: 4.7636
Sterimol/B4: 5.07067	Sterimol/L: 23.5689

Surface and Volume Properties
Accessible surface: 722.286	Positive charged surface: 479.369	Negative charged surface: 242.917	Volume: 404.125
Hydrophobic surface: 570.821	Hydrophilic surface: 151.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01011214
CHEMDIV-ZINC06748835