MMsINC Database Search


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MMsINC code: MMs01839575

Type: Neutral
Formula: C₂₀H₂₂N₆

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2Nc1ccc(N(C)C)cc1)C)C)C

InChI:

InChI=1/C20H22N6/c1-12-10-13(2)21-19-18(12)20-22-14(3)11-17(26(20)24-19)23-15-6-8-16(9-7-15)25(4)5/h6-11,23H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.13 kcal/mol

Physical Properties
Molecular Weight: 346.438 g/mol	logS: -5.39648	SlogP: 4.13064	Reactive groups: 0

Topological Properties
Globularity: 0.0962066	Sterimol/B1: 3.29989	Sterimol/B2: 4.86787	Sterimol/B3: 6.20836
Sterimol/B4: 7.0372	Sterimol/L: 15.8191

Surface and Volume Properties
Accessible surface: 632.904	Positive charged surface: 442.11	Negative charged surface: 185.538	Volume: 345.375
Hydrophobic surface: 565.038	Hydrophilic surface: 67.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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.