MMsINC Database Search


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

MMsINC code: MMs00621656

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(N(C)C1CCCCC1)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C21H24N2O2/c1-23(19-13-6-3-7-14-19)21(25)17-11-8-12-18(15-17)22-20(24)16-9-4-2-5-10-16/h2,4-5,8-12,15,19H,3,6-7,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4835 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.86615	SlogP: 4.3436	Reactive groups: 0

Topological Properties
Globularity: 0.0310275	Sterimol/B1: 2.25194	Sterimol/B2: 4.5149	Sterimol/B3: 4.58083
Sterimol/B4: 6.40101	Sterimol/L: 18.9752

Surface and Volume Properties
Accessible surface: 608.863	Positive charged surface: 389.974	Negative charged surface: 218.889	Volume: 342.625
Hydrophobic surface: 543.041	Hydrophilic surface: 65.822

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.