MMsINC Database Search


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

MMsINC code: MMs01143739

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NC(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-18(19-9-5-3-6-10-19)26-25(29)24-17-23(20-13-15-22(30-2)16-14-20)27-28(24)21-11-7-4-8-12-21/h3-18H,1-2H3,(H,26,29)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.891 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.37851	SlogP: 5.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0536118	Sterimol/B1: 2.1008	Sterimol/B2: 5.50757	Sterimol/B3: 6.50878
Sterimol/B4: 8.83661	Sterimol/L: 17.293

Surface and Volume Properties
Accessible surface: 709.613	Positive charged surface: 421.05	Negative charged surface: 288.562	Volume: 397
Hydrophobic surface: 642.451	Hydrophilic surface: 67.162

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.