MMsINC Database Search


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

MMsINC code: MMs01149829

Type: Neutral
Formula: C₂₇H₂₇N₃O

SMILES:

O=C(NCc1ccccc1)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C27H27N3O/c1-18-10-13-25(21(4)14-18)30-26(27(31)28-17-22-8-6-5-7-9-22)16-24(29-30)23-12-11-19(2)20(3)15-23/h5-16H,17H2,1-4H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.054 kcal/mol

Physical Properties
Molecular Weight: 409.533 g/mol	logS: -7.58315	SlogP: 5.96938	Reactive groups: 0

Topological Properties
Globularity: 0.0516907	Sterimol/B1: 2.45891	Sterimol/B2: 3.14601	Sterimol/B3: 4.80353
Sterimol/B4: 8.46818	Sterimol/L: 19.2789

Surface and Volume Properties
Accessible surface: 684.539	Positive charged surface: 413.682	Negative charged surface: 270.857	Volume: 422.375
Hydrophobic surface: 628.264	Hydrophilic surface: 56.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.