MMsINC Database Search


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

MMsINC code: MMs01514646

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

O=C1N(CC(=O)N(CC(C)C)CC(C)C)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H31N3O3/c1-18(2)15-27(16-19(3)4)22(29)17-28-23(30)25(26-24(28)31,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-17H2,1-4H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3699 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -5.09837	SlogP: 3.9341	Reactive groups: 0

Topological Properties
Globularity: 0.13837	Sterimol/B1: 2.69954	Sterimol/B2: 3.04937	Sterimol/B3: 6.53259
Sterimol/B4: 8.8359	Sterimol/L: 15.3647

Surface and Volume Properties
Accessible surface: 708.458	Positive charged surface: 430.516	Negative charged surface: 277.941	Volume: 424
Hydrophobic surface: 554.691	Hydrophilic surface: 153.767

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.