MMsINC Database Search


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

MMsINC code: MMs00974181

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(CC)c1ccc(N2C(Nc3cc(C)c(cc3)C)c3ncccc3C2=O)cc1

InChI:

InChI=1/C23H23N3O2/c1-4-28-19-11-9-18(10-12-19)26-22(21-20(23(26)27)6-5-13-24-21)25-17-8-7-15(2)16(3)14-17/h5-14,22,25H,4H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.693 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.06302	SlogP: 4.96374	Reactive groups: 0

Topological Properties
Globularity: 0.0860232	Sterimol/B1: 3.06498	Sterimol/B2: 3.54137	Sterimol/B3: 4.39325
Sterimol/B4: 9.85761	Sterimol/L: 16.9659

Surface and Volume Properties
Accessible surface: 650.934	Positive charged surface: 425.478	Negative charged surface: 225.456	Volume: 369.125
Hydrophobic surface: 557.977	Hydrophilic surface: 92.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.