MMsINC Database Search


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MMsINC code: MMs01322576

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C25H25NO3/c1-19(2)26(23-11-7-4-8-12-23)24(27)18-29-25(28)17-20-13-15-22(16-14-20)21-9-5-3-6-10-21/h3-16,19H,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.703 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.79932	SlogP: 4.88087	Reactive groups: 1

Topological Properties
Globularity: 0.0394216	Sterimol/B1: 2.53508	Sterimol/B2: 2.57561	Sterimol/B3: 4.99021
Sterimol/B4: 6.91982	Sterimol/L: 22.4413

Surface and Volume Properties
Accessible surface: 699.005	Positive charged surface: 388.589	Negative charged surface: 298.785	Volume: 390.5
Hydrophobic surface: 599.805	Hydrophilic surface: 99.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.