MMsINC Database Search


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MMsINC code: MMs00265912

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CCC)c1ccc(N2C(=O)C(Nc3ccc(cc3)CCO)CC2=O)cc1

InChI:

InChI=1/C21H24N2O4/c1-2-13-27-18-9-7-17(8-10-18)23-20(25)14-19(21(23)26)22-16-5-3-15(4-6-16)11-12-24/h3-10,19,22,24H,2,11-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.575 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.9017	SlogP: 2.75417	Reactive groups: 0

Topological Properties
Globularity: 0.0406111	Sterimol/B1: 2.57216	Sterimol/B2: 2.90853	Sterimol/B3: 4.793
Sterimol/B4: 6.83043	Sterimol/L: 22.5471

Surface and Volume Properties
Accessible surface: 675.428	Positive charged surface: 440.305	Negative charged surface: 235.123	Volume: 358.5
Hydrophobic surface: 513.825	Hydrophilic surface: 161.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.