MMsINC Database Search


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

MMsINC code: MMs02166522

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC(O)=O

InChI:

InChI=1/C21H24N2O4/c24-19(15-27-16-20(25)26)22-11-13-23(14-12-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.542 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.37813	SlogP: 2.1169	Reactive groups: 0

Topological Properties
Globularity: 0.0771809	Sterimol/B1: 2.23771	Sterimol/B2: 3.70265	Sterimol/B3: 4.11104
Sterimol/B4: 9.27693	Sterimol/L: 18.2589

Surface and Volume Properties
Accessible surface: 649.113	Positive charged surface: 425.136	Negative charged surface: 223.977	Volume: 356.625
Hydrophobic surface: 502.118	Hydrophilic surface: 146.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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.