MMsINC Database Search


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MMsINC code: MMs00261616

Type: Neutral
Formula: C₂₅H₂₃NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)c1cc2c(NC(C=C2C)(C)C)cc1

InChI:

InChI=1/C25H23NO2/c1-17-16-25(2,3)26-23-14-13-21(15-22(17)23)28-24(27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16,26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.046 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -7.33482	SlogP: 6.1802	Reactive groups: 0

Topological Properties
Globularity: 0.0457841	Sterimol/B1: 2.25682	Sterimol/B2: 2.41789	Sterimol/B3: 5.67507
Sterimol/B4: 6.82622	Sterimol/L: 21.2827

Surface and Volume Properties
Accessible surface: 670.471	Positive charged surface: 383.968	Negative charged surface: 276.406	Volume: 378.625
Hydrophobic surface: 582.704	Hydrophilic surface: 87.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.