MMsINC Database Search


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

MMsINC code: MMs01161512

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C25H28N4O2/c1-4-28(2)25-21-17-29(23(30)16-18-10-12-20(31-3)13-11-18)15-14-22(21)26-24(27-25)19-8-6-5-7-9-19/h5-13H,4,14-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.039 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -5.79596	SlogP: 4.00204	Reactive groups: 0

Topological Properties
Globularity: 0.062297	Sterimol/B1: 2.07997	Sterimol/B2: 3.658	Sterimol/B3: 5.01147
Sterimol/B4: 10.3386	Sterimol/L: 21.5147

Surface and Volume Properties
Accessible surface: 735.258	Positive charged surface: 520.317	Negative charged surface: 209.534	Volume: 417.375
Hydrophobic surface: 654.099	Hydrophilic surface: 81.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.