MMsINC Database Search


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MMsINC code: MMs00671021

Type: Neutral
Formula: C₂₂H₂₁ClN₆

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C22H21ClN6/c1-16-4-2-7-19(12-16)29-22-20(14-26-29)21(24-15-25-22)28-10-8-27(9-11-28)18-6-3-5-17(23)13-18/h2-7,12-15H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.846 kcal/mol

Physical Properties
Molecular Weight: 404.905 g/mol	logS: -6.3703	SlogP: 4.10392	Reactive groups: 0

Topological Properties
Globularity: 0.0352897	Sterimol/B1: 2.43861	Sterimol/B2: 3.29846	Sterimol/B3: 4.51747
Sterimol/B4: 7.41726	Sterimol/L: 20.5251

Surface and Volume Properties
Accessible surface: 665.723	Positive charged surface: 406.937	Negative charged surface: 254.064	Volume: 378
Hydrophobic surface: 580.451	Hydrophilic surface: 85.272

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.