MMsINC Database Search


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MMsINC code: MMs01032184

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)Cn2c(-c3ccccc3)c(C)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C25H28N2O4/c1-5-30-21-14-12-20(13-15-21)26-22(28)16-27-18(4)23(25(29)31-6-2)17(3)24(27)19-10-8-7-9-11-19/h7-15H,5-6,16H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.534 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.67411	SlogP: 5.25244	Reactive groups: 0

Topological Properties
Globularity: 0.128478	Sterimol/B1: 3.11379	Sterimol/B2: 4.90084	Sterimol/B3: 6.28649
Sterimol/B4: 9.44117	Sterimol/L: 18.8432

Surface and Volume Properties
Accessible surface: 762.865	Positive charged surface: 480.782	Negative charged surface: 282.083	Volume: 421.125
Hydrophobic surface: 638.153	Hydrophilic surface: 124.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.