MMsINC Database Search


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MMsINC code: MMs01432634

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C(=O)c1ccc(cc1C)C)C(C(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C25H25NO3/c1-17-14-15-22(18(2)16-17)25(28)29-19(3)24(27)26-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,19,23H,1-3H3,(H,26,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.026 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.75003	SlogP: 4.85004	Reactive groups: 0

Topological Properties
Globularity: 0.0862645	Sterimol/B1: 3.45395	Sterimol/B2: 4.68374	Sterimol/B3: 5.62112
Sterimol/B4: 6.1897	Sterimol/L: 18.6807

Surface and Volume Properties
Accessible surface: 700.561	Positive charged surface: 400.54	Negative charged surface: 300.021	Volume: 395.25
Hydrophobic surface: 631.19	Hydrophilic surface: 69.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.