MMsINC Database Search


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MMsINC code: MMs00251502

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1CCOc2c1cc1C=C(CN(C(=O)c3ccccc3)CCO)C(=O)Nc1c2

InChI:

InChI=1/C21H20N2O5/c24-7-6-23(21(26)14-4-2-1-3-5-14)13-16-10-15-11-18-19(28-9-8-27-18)12-17(15)22-20(16)25/h1-5,10-12,24H,6-9,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.102 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.10632	SlogP: 1.928	Reactive groups: 0

Topological Properties
Globularity: 0.105492	Sterimol/B1: 2.18236	Sterimol/B2: 3.30054	Sterimol/B3: 6.22065
Sterimol/B4: 7.99208	Sterimol/L: 16.8579

Surface and Volume Properties
Accessible surface: 615.701	Positive charged surface: 424.036	Negative charged surface: 191.665	Volume: 349
Hydrophobic surface: 474.337	Hydrophilic surface: 141.364

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

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Ions/Tautomers related molecules: no related molecules available.