MMsINC Database Search


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

MMsINC code: MMs00239689

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(c1ccc(Nc2ncccc2C(=O)NC2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C23H23N3O2/c27-23(26-17-7-4-5-8-17)21-11-6-16-24-22(21)25-18-12-14-20(15-13-18)28-19-9-2-1-3-10-19/h1-3,6,9-17H,4-5,7-8H2,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.981 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.94308	SlogP: 5.2899	Reactive groups: 0

Topological Properties
Globularity: 0.0548334	Sterimol/B1: 2.56802	Sterimol/B2: 3.02119	Sterimol/B3: 5.35234
Sterimol/B4: 6.78448	Sterimol/L: 20.3924

Surface and Volume Properties
Accessible surface: 672.754	Positive charged surface: 437.558	Negative charged surface: 235.196	Volume: 369.5
Hydrophobic surface: 629.317	Hydrophilic surface: 43.437

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.