MMsINC Database Search


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MMsINC code: MMs00916815

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(CC#C)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H19NO2/c1-5-12-24-18-10-11-20-19(13-18)21(16(4)23)15(3)22(20)17-8-6-14(2)7-9-17/h1,6-11,13H,12H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.48 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.46126	SlogP: 4.46195	Reactive groups: 0

Topological Properties
Globularity: 0.0578568	Sterimol/B1: 2.49579	Sterimol/B2: 3.36765	Sterimol/B3: 3.66781
Sterimol/B4: 9.07502	Sterimol/L: 17.9575

Surface and Volume Properties
Accessible surface: 605.896	Positive charged surface: 316.832	Negative charged surface: 284.182	Volume: 328
Hydrophobic surface: 532.508	Hydrophilic surface: 73.388

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.