MMsINC Database Search


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

MMsINC code: MMs01160287

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)CCCC)cc1)c1ccccc1C

InChI:

InChI=1/C23H29N3O2/c1-3-4-9-22(27)26-16-14-25(15-17-26)20-12-10-19(11-13-20)24-23(28)21-8-6-5-7-18(21)2/h5-8,10-13H,3-4,9,14-17H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.001 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -5.21119	SlogP: 4.08612	Reactive groups: 0

Topological Properties
Globularity: 0.0437841	Sterimol/B1: 2.52404	Sterimol/B2: 3.04222	Sterimol/B3: 5.55605
Sterimol/B4: 6.19448	Sterimol/L: 22.7948

Surface and Volume Properties
Accessible surface: 698.315	Positive charged surface: 479.392	Negative charged surface: 218.923	Volume: 389.75
Hydrophobic surface: 606.343	Hydrophilic surface: 91.972

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.