MMsINC Database Search


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MMsINC code: MMs02715329

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(C(=O)c1cc(n2c1C=C(C=C2)C)C(=O)c1ccc(cc1)-c1ccccc1)CC

InChI:

InChI=1/C25H21NO3/c1-3-29-25(28)21-16-23(26-14-13-17(2)15-22(21)26)24(27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.447 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -6.46727	SlogP: 5.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0202162	Sterimol/B1: 2.39336	Sterimol/B2: 2.53869	Sterimol/B3: 3.36833
Sterimol/B4: 10.4401	Sterimol/L: 19.2606

Surface and Volume Properties
Accessible surface: 683.632	Positive charged surface: 364.222	Negative charged surface: 309.004	Volume: 377
Hydrophobic surface: 588.993	Hydrophilic surface: 94.639

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.