MMsINC Database Search


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MMsINC code: MMs01191518

Type: Ionized
Formula: C₂₀H₂₉N₄O₂S+

SMILES:

s1cccc1C(=O)Nc1cc(CN(C(=O)C)CC[NH+](C)C)c(N(C)C)cc1

InChI:

InChI=1/C20H28N4O2S/c1-15(25)24(11-10-22(2)3)14-16-13-17(8-9-18(16)23(4)5)21-20(26)19-7-6-12-27-19/h6-9,12-13H,10-11,14H2,1-5H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1762 kcal/mol

Physical Properties
Molecular Weight: 389.544 g/mol	logS: -3.00995	SlogP: 1.8258	Reactive groups: 0

Topological Properties
Globularity: 0.201937	Sterimol/B1: 2.31617	Sterimol/B2: 5.83745	Sterimol/B3: 7.01297
Sterimol/B4: 7.9094	Sterimol/L: 16.9416

Surface and Volume Properties
Accessible surface: 698.647	Positive charged surface: 493.782	Negative charged surface: 204.865	Volume: 396.5
Hydrophobic surface: 575.354	Hydrophilic surface: 123.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01191517
COMGENEX-ZINC06711667