MMsINC Database Search


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MMsINC code: MMs01277671

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(C)c1cc(OC)ccc1\C=N\OCC(=O)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C22H28N2O4/c1-22(2,3)24(15-17-9-7-6-8-10-17)21(25)16-28-23-14-18-11-12-19(26-4)13-20(18)27-5/h6-14H,15-16H2,1-5H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.068 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.53541	SlogP: 4.148	Reactive groups: 0

Topological Properties
Globularity: 0.0478886	Sterimol/B1: 2.6471	Sterimol/B2: 3.55221	Sterimol/B3: 4.13154
Sterimol/B4: 8.1514	Sterimol/L: 19.7883

Surface and Volume Properties
Accessible surface: 675.777	Positive charged surface: 474.808	Negative charged surface: 200.969	Volume: 384.875
Hydrophobic surface: 554.236	Hydrophilic surface: 121.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.