MMsINC Database Search


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

MMsINC code: MMs00733755

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccccc1CCc1ccccc1)C(C)C)-c1ccccc1

InChI:

InChI=1/C27H27N3O2/c1-20(2)30(19-25-28-26(29-32-25)23-14-7-4-8-15-23)27(31)24-16-10-9-13-22(24)18-17-21-11-5-3-6-12-21/h3-16,20H,17-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.803 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -8.13749	SlogP: 5.83894	Reactive groups: 0

Topological Properties
Globularity: 0.480449	Sterimol/B1: 2.93415	Sterimol/B2: 3.6302	Sterimol/B3: 7.857
Sterimol/B4: 10.5932	Sterimol/L: 14.1761

Surface and Volume Properties
Accessible surface: 696.579	Positive charged surface: 401.158	Negative charged surface: 295.422	Volume: 429.25
Hydrophobic surface: 612.057	Hydrophilic surface: 84.522

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.