MMsINC Database Search


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MMsINC code: MMs00986518

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(CC(=O)N(CC)c1ccc(OCC)cc1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C23H26N2O4/c1-4-24(17-11-13-18(14-12-17)28-6-3)23(27)16-29-21-15-22(26)25(5-2)20-10-8-7-9-19(20)21/h7-15H,4-6,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.352 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.11806	SlogP: 3.8624	Reactive groups: 0

Topological Properties
Globularity: 0.0355846	Sterimol/B1: 1.9963	Sterimol/B2: 4.88602	Sterimol/B3: 5.35605
Sterimol/B4: 6.86759	Sterimol/L: 21.0357

Surface and Volume Properties
Accessible surface: 702.474	Positive charged surface: 452.349	Negative charged surface: 250.126	Volume: 389.875
Hydrophobic surface: 562.504	Hydrophilic surface: 139.97

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.