MMsINC Database Search


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MMsINC code: MMs00430374

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(OCc1ccccc1)=O)C(C)C

InChI:

InChI=1/C20H22N2O4/c1-14(2)26-20(24)18-11-17-16(9-10-21(17)3)22(18)12-19(23)25-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6922 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.23996	SlogP: 4.1804	Reactive groups: 1

Topological Properties
Globularity: 0.0589101	Sterimol/B1: 2.25772	Sterimol/B2: 2.5253	Sterimol/B3: 4.93165
Sterimol/B4: 9.12299	Sterimol/L: 17.5377

Surface and Volume Properties
Accessible surface: 637.826	Positive charged surface: 392.101	Negative charged surface: 245.725	Volume: 349
Hydrophobic surface: 511.966	Hydrophilic surface: 125.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.