MMsINC Database Search


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

MMsINC code: MMs00247423

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CN1C(=Nc2c(cc(NC(=O)C)cc2)C1=O)C1CC1

InChI:

InChI=1/C21H21N3O3/c1-13(25)22-16-7-10-19-18(11-16)21(26)24(20(23-19)15-5-6-15)12-14-3-8-17(27-2)9-4-14/h3-4,7-11,15H,5-6,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8918 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.42205	SlogP: 4.016	Reactive groups: 0

Topological Properties
Globularity: 0.0892209	Sterimol/B1: 3.35036	Sterimol/B2: 3.70449	Sterimol/B3: 4.37091
Sterimol/B4: 8.07815	Sterimol/L: 17.6271

Surface and Volume Properties
Accessible surface: 617.339	Positive charged surface: 411.765	Negative charged surface: 205.574	Volume: 350
Hydrophobic surface: 477.337	Hydrophilic surface: 140.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.