MMsINC Database Search


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

MMsINC code: MMs00908847

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

o1cccc1CNC(=O)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C23H21N3O2/c1-15-9-10-17(12-16(15)2)25-22-13-20(19-7-3-4-8-21(19)26-22)23(27)24-14-18-6-5-11-28-18/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.545 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.51844	SlogP: 5.38464	Reactive groups: 0

Topological Properties
Globularity: 0.0322622	Sterimol/B1: 2.97767	Sterimol/B2: 3.97893	Sterimol/B3: 5.03956
Sterimol/B4: 8.13455	Sterimol/L: 17.3384

Surface and Volume Properties
Accessible surface: 660.488	Positive charged surface: 371.725	Negative charged surface: 283.482	Volume: 364.75
Hydrophobic surface: 572.563	Hydrophilic surface: 87.925

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.