MMsINC Database Search


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MMsINC code: MMs00378231

Type: Tautomer
Formula: C₂₀H₂₅ClN₆+2

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)C)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C20H23ClN6/c1-25-11-13-26(14-12-25)19(17-7-9-18(21)10-8-17)20-22-23-24-27(20)15-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.034 kcal/mol

Physical Properties
Molecular Weight: 384.915 g/mol	logS: -3.20078	SlogP: 0.2393	Reactive groups: 0

Topological Properties
Globularity: 0.290252	Sterimol/B1: 4.21138	Sterimol/B2: 5.13255	Sterimol/B3: 6.13531
Sterimol/B4: 9.23104	Sterimol/L: 12.9362

Surface and Volume Properties
Accessible surface: 624.341	Positive charged surface: 384.481	Negative charged surface: 206.912	Volume: 376.5
Hydrophobic surface: 527.297	Hydrophilic surface: 97.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00378230
ASINEX-ZINC04847913