MMsINC Database Search


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

MMsINC code: MMs01175719

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1C)C

InChI:

InChI=1/C23H27N3O/c1-15(2)18(5)24-23(27)22-14-20(19-9-7-6-8-10-19)25-26(22)21-13-16(3)11-12-17(21)4/h6-15,18H,1-5H3,(H,24,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2504 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -5.92537	SlogP: 4.93044	Reactive groups: 0

Topological Properties
Globularity: 0.113835	Sterimol/B1: 2.40838	Sterimol/B2: 2.62923	Sterimol/B3: 6.3642
Sterimol/B4: 11.594	Sterimol/L: 16.0234

Surface and Volume Properties
Accessible surface: 670.397	Positive charged surface: 400.419	Negative charged surface: 269.979	Volume: 381
Hydrophobic surface: 581.114	Hydrophilic surface: 89.283

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.