MMsINC Database Search


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MMsINC code: MMs01835183

Type: Neutral
Formula: C₂₃H₂₆N₄

SMILES:

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

InChI:

InChI=1/C23H26N4/c1-15(2)14-27-21(16-10-12-17(13-11-16)23(3,4)5)26-20-22(27)25-19-9-7-6-8-18(19)24-20/h6-13,15H,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.464 kcal/mol

Physical Properties
Molecular Weight: 358.489 g/mol	logS: -8.9079	SlogP: 5.8664	Reactive groups: 0

Topological Properties
Globularity: 0.0352961	Sterimol/B1: 2.16763	Sterimol/B2: 3.55212	Sterimol/B3: 3.67483
Sterimol/B4: 8.91046	Sterimol/L: 18.1261

Surface and Volume Properties
Accessible surface: 631.292	Positive charged surface: 403.731	Negative charged surface: 227.561	Volume: 370.875
Hydrophobic surface: 488.887	Hydrophilic surface: 142.405

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.