MMsINC Database Search


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

MMsINC code: MMs00650350

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)C(C(=O)c1ccccc1)CC

InChI:

InChI=1/C24H21NO4/c1-2-21(22(26)17-11-5-3-6-12-17)29-24(28)19-15-9-10-16-20(19)25-23(27)18-13-7-4-8-14-18/h3-16,21H,2H2,1H3,(H,25,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.848 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.36483	SlogP: 4.7572	Reactive groups: 0

Topological Properties
Globularity: 0.0709316	Sterimol/B1: 2.53631	Sterimol/B2: 5.38994	Sterimol/B3: 5.98236
Sterimol/B4: 7.64924	Sterimol/L: 17.4498

Surface and Volume Properties
Accessible surface: 672.777	Positive charged surface: 369.201	Negative charged surface: 303.576	Volume: 377.75
Hydrophobic surface: 579.16	Hydrophilic surface: 93.617

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.