MMsINC Database Search


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MMsINC code: MMs01481501

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)C(OC(=O)c1ccncc1)c1ccccc1)C

InChI:

InChI=1/C22H20N2O4/c1-15-8-9-19(27-2)18(14-15)24-21(25)20(16-6-4-3-5-7-16)28-22(26)17-10-12-23-13-11-17/h3-14,20H,1-2H3,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.836 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.7971	SlogP: 4.03092	Reactive groups: 0

Topological Properties
Globularity: 0.0763588	Sterimol/B1: 1.969	Sterimol/B2: 3.96025	Sterimol/B3: 4.08145
Sterimol/B4: 10.9319	Sterimol/L: 16.6381

Surface and Volume Properties
Accessible surface: 662.603	Positive charged surface: 441.463	Negative charged surface: 221.14	Volume: 360.125
Hydrophobic surface: 588.169	Hydrophilic surface: 74.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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.