MMsINC Database Search


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MMsINC code: MMs01430936

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)N(CC(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C21H24N2O5/c1-3-16-6-4-5-7-18(16)22-19(25)12-23(2)20(26)14-28-21(27)17-10-8-15(13-24)9-11-17/h4-11,24H,3,12-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.585 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.27633	SlogP: 2.26157	Reactive groups: 0

Topological Properties
Globularity: 0.0697353	Sterimol/B1: 2.52445	Sterimol/B2: 3.62198	Sterimol/B3: 6.9441
Sterimol/B4: 7.32822	Sterimol/L: 20.0154

Surface and Volume Properties
Accessible surface: 699.989	Positive charged surface: 458.335	Negative charged surface: 241.655	Volume: 370
Hydrophobic surface: 515.32	Hydrophilic surface: 184.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.