MMsINC Database Search


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MMsINC code: MMs01855441

Type: Neutral
Formula: C₂₃H₂₁ClN₆

SMILES:

Clc1cc(-n2ncc3-c4nc(nn4C=Nc23)-c2ccc(cc2)C(C)(C)C)ccc1C

InChI:

InChI=1/C23H21ClN6/c1-14-5-10-17(11-19(14)24)30-21-18(12-26-30)22-27-20(28-29(22)13-25-21)15-6-8-16(9-7-15)23(2,3)4/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.492 kcal/mol

Physical Properties
Molecular Weight: 416.916 g/mol	logS: -9.18494	SlogP: 5.57862	Reactive groups: 0

Topological Properties
Globularity: 0.0148285	Sterimol/B1: 3.53326	Sterimol/B2: 3.66186	Sterimol/B3: 4.02339
Sterimol/B4: 5.21964	Sterimol/L: 21.9297

Surface and Volume Properties
Accessible surface: 698.559	Positive charged surface: 401.191	Negative charged surface: 297.367	Volume: 394.875
Hydrophobic surface: 567.576	Hydrophilic surface: 130.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.