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MMsINC code: MMs03043915

Type: Ionized
Formula: C₂₀H₂₈ClN₄+

SMILES:

Clc1cc(-n2nc(c3CCCCNc23)C2CC[NH+](CC2)C)ccc1C

InChI:

InChI=1/C20H27ClN4/c1-14-6-7-16(13-18(14)21)25-20-17(5-3-4-10-22-20)19(23-25)15-8-11-24(2)12-9-15/h6-7,13,15,22H,3-5,8-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4655 kcal/mol

Physical Properties
Molecular Weight: 359.925 g/mol	logS: -3.61707	SlogP: 2.97439	Reactive groups: 0

Topological Properties
Globularity: 0.071224	Sterimol/B1: 2.50135	Sterimol/B2: 3.46564	Sterimol/B3: 3.69402
Sterimol/B4: 10.1847	Sterimol/L: 16.4061

Surface and Volume Properties
Accessible surface: 634.01	Positive charged surface: 465.147	Negative charged surface: 168.862	Volume: 362.25
Hydrophobic surface: 564.57	Hydrophilic surface: 69.44

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

MMs03043914
PUBCHEM-ZINC03690880