MMsINC Database Search


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MMsINC code: MMs01860287

Type: Neutral
Formula: C₂₃H₂₆N₄

SMILES:

n1c2nc3c(nc2n(C(CC)C)c1-c1ccc(cc1)C(C)(C)C)cccc3

InChI:

InChI=1/C23H26N4/c1-6-15(2)27-21(16-11-13-17(14-12-16)23(3,4)5)26-20-22(27)25-19-10-8-7-9-18(19)24-20/h7-15H,6H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.214 kcal/mol

Physical Properties
Molecular Weight: 358.489 g/mol	logS: -9.03334	SlogP: 6.0105	Reactive groups: 0

Topological Properties
Globularity: 0.0684598	Sterimol/B1: 2.28582	Sterimol/B2: 3.06501	Sterimol/B3: 6.11318
Sterimol/B4: 7.07419	Sterimol/L: 18.1371

Surface and Volume Properties
Accessible surface: 641.695	Positive charged surface: 404.831	Negative charged surface: 236.864	Volume: 372.5
Hydrophobic surface: 493.715	Hydrophilic surface: 147.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.