MMsINC Database Search


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MMsINC code: MMs00677374

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H25NO3/c1-25(2,3)20-12-14-22(15-13-20)29-17-23(27)26-21-11-7-10-19(16-21)24(28)18-8-5-4-6-9-18/h4-16H,17H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.78 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -7.52408	SlogP: 5.2326	Reactive groups: 0

Topological Properties
Globularity: 0.0226707	Sterimol/B1: 2.48215	Sterimol/B2: 2.88927	Sterimol/B3: 4.45414
Sterimol/B4: 6.98081	Sterimol/L: 22.1225

Surface and Volume Properties
Accessible surface: 700.986	Positive charged surface: 412.694	Negative charged surface: 288.291	Volume: 391.5
Hydrophobic surface: 559.546	Hydrophilic surface: 141.44

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.