MMsINC Database Search


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MMsINC code: MMs02579286

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(CC(=O)Nc1cccc(C)c1C)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C25H26N2O3/c1-18-7-6-10-23(19(18)2)27-24(28)17-30-22-13-11-21(12-14-22)25(29)26-16-15-20-8-4-3-5-9-20/h3-14H,15-17H2,1-2H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.236 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -6.04158	SlogP: 4.29341	Reactive groups: 0

Topological Properties
Globularity: 0.0151943	Sterimol/B1: 2.57928	Sterimol/B2: 3.19613	Sterimol/B3: 3.94961
Sterimol/B4: 7.19296	Sterimol/L: 25.0536

Surface and Volume Properties
Accessible surface: 742.782	Positive charged surface: 443.327	Negative charged surface: 299.455	Volume: 404.625
Hydrophobic surface: 654.671	Hydrophilic surface: 88.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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.