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MMsINC code: MMs01689563

Type: Ionized
Formula: C₂₂H₂₆ClN₄O+

SMILES:

Clc1cc(NC(=O)Cc2c3c([nH]c2)cccc3)c(N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C22H25ClN4O/c1-2-26-9-11-27(12-10-26)21-8-7-17(23)14-20(21)25-22(28)13-16-15-24-19-6-4-3-5-18(16)19/h3-8,14-15,24H,2,9-13H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.192 kcal/mol

Physical Properties
Molecular Weight: 397.93 g/mol	logS: -4.71749	SlogP: 2.72727	Reactive groups: 0

Topological Properties
Globularity: 0.0985799	Sterimol/B1: 2.51305	Sterimol/B2: 3.63348	Sterimol/B3: 4.21788
Sterimol/B4: 11.2813	Sterimol/L: 17.4799

Surface and Volume Properties
Accessible surface: 676.124	Positive charged surface: 422.658	Negative charged surface: 248.331	Volume: 394
Hydrophobic surface: 551.032	Hydrophilic surface: 125.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01689562
ENAMINE-ZINC06647685