MMsINC Database Search


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

MMsINC code: MMs01061348

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C(N1CCCC1)Cc1ccc(NC(=O)N2CCCCc3c2cccc3)cc1

InChI:

InChI=1/C23H27N3O2/c27-22(25-14-5-6-15-25)17-18-10-12-20(13-11-18)24-23(28)26-16-4-3-8-19-7-1-2-9-21(19)26/h1-2,7,9-13H,3-6,8,14-17H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.171 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -4.38746	SlogP: 4.22624	Reactive groups: 0

Topological Properties
Globularity: 0.0454201	Sterimol/B1: 2.43864	Sterimol/B2: 3.57783	Sterimol/B3: 3.63579
Sterimol/B4: 7.73225	Sterimol/L: 18.9977

Surface and Volume Properties
Accessible surface: 672.049	Positive charged surface: 474.678	Negative charged surface: 197.371	Volume: 378.125
Hydrophobic surface: 621.934	Hydrophilic surface: 50.115

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.