MMsINC Database Search


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MMsINC code: MMs02336986

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NCCCNC(OCc1ccccc1)=O

InChI:

InChI=1/C19H22N2O4/c22-18(24-14-16-8-3-1-4-9-16)20-12-7-13-21-19(23)25-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.25915 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.82689	SlogP: 3.7621	Reactive groups: 0

Topological Properties
Globularity: 0.0292571	Sterimol/B1: 2.22133	Sterimol/B2: 3.61746	Sterimol/B3: 3.61875
Sterimol/B4: 5.95774	Sterimol/L: 22.9312

Surface and Volume Properties
Accessible surface: 683.677	Positive charged surface: 438.871	Negative charged surface: 244.806	Volume: 335.125
Hydrophobic surface: 541.671	Hydrophilic surface: 142.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.