MMsINC Database Search


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MMsINC code: MMs00266767

Type: Neutral
Formula: C₁₈H₂₈ClN₄+

SMILES:

Clc1cc2nc(nc(NC(CCC[NH+](CC)CC)C)c2cc1)C

InChI:

InChI=1/C18H27ClN4/c1-5-23(6-2)11-7-8-13(3)20-18-16-10-9-15(19)12-17(16)21-14(4)22-18/h9-10,12-13H,5-8,11H2,1-4H3,(H,20,21,22)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5399 kcal/mol

Physical Properties
Molecular Weight: 335.903 g/mol	logS: -4.22739	SlogP: 3.09692	Reactive groups: 0

Topological Properties
Globularity: 0.153982	Sterimol/B1: 2.71369	Sterimol/B2: 3.63553	Sterimol/B3: 6.55477
Sterimol/B4: 7.88615	Sterimol/L: 16.0706

Surface and Volume Properties
Accessible surface: 645.877	Positive charged surface: 429.652	Negative charged surface: 211.359	Volume: 349.25
Hydrophobic surface: 526.854	Hydrophilic surface: 119.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00266768
ASINEX-ZINC02268142