MMsINC Database Search


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MMsINC code: MMs01551455

Type: Tautomer
Formula: C₂₁H₂₃ClN₄

SMILES:

Clc1ccccc1\C=N\c1nc2c(n1CCN1CCCCC1)cccc2

InChI:

InChI=1/C21H23ClN4/c22-18-9-3-2-8-17(18)16-23-21-24-19-10-4-5-11-20(19)26(21)15-14-25-12-6-1-7-13-25/h2-5,8-11,16H,1,6-7,12-15H2/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3753 kcal/mol

Physical Properties
Molecular Weight: 366.896 g/mol	logS: -5.6114	SlogP: 5.1926	Reactive groups: 0

Topological Properties
Globularity: 0.0599305	Sterimol/B1: 3.08877	Sterimol/B2: 3.58907	Sterimol/B3: 3.64475
Sterimol/B4: 10.6233	Sterimol/L: 15.1175

Surface and Volume Properties
Accessible surface: 625.174	Positive charged surface: 415.161	Negative charged surface: 210.013	Volume: 362.375
Hydrophobic surface: 577.84	Hydrophilic surface: 47.334

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

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

search links for this molecule:

Parent related molecule:

MMs01551454
ENAMINE-ZINC04741745