MMsINC Database Search


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

MMsINC code: MMs01181938

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C(=O)C)Cc1ccc(cc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C24H21N3O4/c1-16(28)20-6-7-22-21(12-20)27(23(29)15-31-22)14-18-2-4-19(5-3-18)24(30)26-13-17-8-10-25-11-9-17/h2-12H,13-15H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.591 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -4.41626	SlogP: 3.6726	Reactive groups: 0

Topological Properties
Globularity: 0.092312	Sterimol/B1: 2.20803	Sterimol/B2: 3.36875	Sterimol/B3: 4.97195
Sterimol/B4: 10.2626	Sterimol/L: 16.2657

Surface and Volume Properties
Accessible surface: 694.306	Positive charged surface: 439.333	Negative charged surface: 254.973	Volume: 391.75
Hydrophobic surface: 542.735	Hydrophilic surface: 151.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.