MMsINC Database Search


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MMsINC code: MMs00939768

Type: Neutral
Formula: C₂₃H₂₃ClN₆

SMILES:

Clc1ccc(-n2ncc3c2ncnc3N2CCN(CC2)c2cc(ccc2C)C)cc1

InChI:

InChI=1/C23H23ClN6/c1-16-3-4-17(2)21(13-16)28-9-11-29(12-10-28)22-20-14-27-30(23(20)26-15-25-22)19-7-5-18(24)6-8-19/h3-8,13-15H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.169 kcal/mol

Physical Properties
Molecular Weight: 418.932 g/mol	logS: -6.53077	SlogP: 4.41234	Reactive groups: 0

Topological Properties
Globularity: 0.0614297	Sterimol/B1: 2.18324	Sterimol/B2: 2.43004	Sterimol/B3: 5.90223
Sterimol/B4: 7.30011	Sterimol/L: 21.6148

Surface and Volume Properties
Accessible surface: 693.696	Positive charged surface: 431.834	Negative charged surface: 257.149	Volume: 397.75
Hydrophobic surface: 610.211	Hydrophilic surface: 83.485

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.