MMsINC Database Search


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

MMsINC code: MMs01187839

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(NCc1ncccc1)c1c(n(nc1CC(C)C)Cc1ccccc1)C

InChI:

InChI=1/C22H26N4O/c1-16(2)13-20-21(22(27)24-14-19-11-7-8-12-23-19)17(3)26(25-20)15-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9956 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.15063	SlogP: 4.29609	Reactive groups: 0

Topological Properties
Globularity: 0.204974	Sterimol/B1: 2.14961	Sterimol/B2: 5.67117	Sterimol/B3: 6.88775
Sterimol/B4: 8.14594	Sterimol/L: 14.2166

Surface and Volume Properties
Accessible surface: 671.515	Positive charged surface: 447.864	Negative charged surface: 223.65	Volume: 374.875
Hydrophobic surface: 572.459	Hydrophilic surface: 99.056

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.