MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02046165

Type: Neutral
Formula: C₂₃H₂₄N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H24N6O/c1-15-5-11-18(12-6-15)29-21-19(13-26-29)20(24-14-25-21)27-28-22(30)16-7-9-17(10-8-16)23(2,3)4/h5-14H,1-4H3,(H,28,30)(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.088 kcal/mol

Physical Properties
Molecular Weight: 400.486 g/mol	logS: -7.52487	SlogP: 4.17832	Reactive groups: 0

Topological Properties
Globularity: 0.0129794	Sterimol/B1: 3.03515	Sterimol/B2: 3.57276	Sterimol/B3: 3.65052
Sterimol/B4: 5.84109	Sterimol/L: 22.8845

Surface and Volume Properties
Accessible surface: 709.684	Positive charged surface: 443.82	Negative charged surface: 259.894	Volume: 393.875
Hydrophobic surface: 528.522	Hydrophilic surface: 181.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.