MMsINC Database Search


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MMsINC code: MMs01200681

Type: Ionized
Formula: C₂₀H₃₀ClN₄O+

SMILES:

Clc1ccccc1-n1nc(CCC)c(C(=O)NCC[NH+](C)C)c1C(C)C

InChI:

InChI=1/C20H29ClN4O/c1-6-9-16-18(20(26)22-12-13-24(4)5)19(14(2)3)25(23-16)17-11-8-7-10-15(17)21/h7-8,10-11,14H,6,9,12-13H2,1-5H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9466 kcal/mol

Physical Properties
Molecular Weight: 377.94 g/mol	logS: -4.04002	SlogP: 2.47587	Reactive groups: 0

Topological Properties
Globularity: 0.0916346	Sterimol/B1: 2.31484	Sterimol/B2: 3.94333	Sterimol/B3: 4.42496
Sterimol/B4: 9.8926	Sterimol/L: 17.6621

Surface and Volume Properties
Accessible surface: 673.293	Positive charged surface: 479.942	Negative charged surface: 193.351	Volume: 390.5
Hydrophobic surface: 536.264	Hydrophilic surface: 137.029

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:

MMs01200680
COMGENEX-ZINC06765218