MMsINC Database Search


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MMsINC code: MMs00983963

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)Cn1c(cc(C(OCC)=O)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C25H28N2O4/c1-5-31-25(29)22-14-23(20-10-6-17(2)7-11-20)27(18(22)3)16-24(28)26-15-19-8-12-21(30-4)13-9-19/h6-14H,5,15-16H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.576 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.60439	SlogP: 4.80644	Reactive groups: 0

Topological Properties
Globularity: 0.0294569	Sterimol/B1: 2.70341	Sterimol/B2: 3.15736	Sterimol/B3: 4.34079
Sterimol/B4: 10.2458	Sterimol/L: 22.0219

Surface and Volume Properties
Accessible surface: 763.749	Positive charged surface: 505.397	Negative charged surface: 258.352	Volume: 420.125
Hydrophobic surface: 653.099	Hydrophilic surface: 110.65

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.