MMsINC Database Search


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

MMsINC code: MMs01364865

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C23H20N2O4/c1-14(26)15-9-11-16(12-10-15)24-21(27)13-29-23(28)22-17-5-2-3-7-19(17)25-20-8-4-6-18(20)22/h2-3,5,7,9-12H,4,6,8,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.824 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.23744	SlogP: 3.72154	Reactive groups: 0

Topological Properties
Globularity: 0.0650556	Sterimol/B1: 3.12279	Sterimol/B2: 5.36042	Sterimol/B3: 5.57739
Sterimol/B4: 6.32745	Sterimol/L: 19.0301

Surface and Volume Properties
Accessible surface: 683.812	Positive charged surface: 402.38	Negative charged surface: 275.459	Volume: 366.625
Hydrophobic surface: 544.82	Hydrophilic surface: 138.992

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.