MMsINC Database Search


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MMsINC code: MMs00266765

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4321 kcal/mol

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

Topological Properties
Globularity: 0.125088	Sterimol/B1: 3.82139	Sterimol/B2: 4.73809	Sterimol/B3: 4.96791
Sterimol/B4: 7.75343	Sterimol/L: 15.8238

Surface and Volume Properties
Accessible surface: 639.537	Positive charged surface: 425.66	Negative charged surface: 209.269	Volume: 348.625
Hydrophobic surface: 520.882	Hydrophilic surface: 118.655

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

MMs00266766
ASINEX-ZINC02268141