MMsINC Database Search


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MMsINC code: MMs00752647

Type: Neutral
Formula: C₂₂H₂₇ClN₆

SMILES:

Clc1cc(Nc2nc(nc(n2)N(CC)CC)Nc2cc(ccc2C)C)ccc1C

InChI:

InChI=1/C22H27ClN6/c1-6-29(7-2)22-27-20(24-17-11-10-15(4)18(23)13-17)26-21(28-22)25-19-12-14(3)8-9-16(19)5/h8-13H,6-7H2,1-5H3,(H2,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9852 kcal/mol

Physical Properties
Molecular Weight: 410.953 g/mol	logS: -7.60704	SlogP: 5.78366	Reactive groups: 0

Topological Properties
Globularity: 0.0889399	Sterimol/B1: 3.15882	Sterimol/B2: 4.41071	Sterimol/B3: 5.06389
Sterimol/B4: 8.50016	Sterimol/L: 16.3719

Surface and Volume Properties
Accessible surface: 688.722	Positive charged surface: 446.174	Negative charged surface: 242.548	Volume: 404.25
Hydrophobic surface: 573.074	Hydrophilic surface: 115.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.