MMsINC Database Search


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MMsINC code: MMs02738369

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O1c2c(C=C(C3=NC(Cc4c3cc(cc4)C)(C)C)C1=O)cccc2

InChI:

InChI=1/C21H19NO2/c1-13-8-9-15-12-21(2,3)22-19(16(15)10-13)17-11-14-6-4-5-7-18(14)24-20(17)23/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.446 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -6.28682	SlogP: 4.12139	Reactive groups: 0

Topological Properties
Globularity: 0.12551	Sterimol/B1: 2.17705	Sterimol/B2: 3.7734	Sterimol/B3: 4.55113
Sterimol/B4: 9.80659	Sterimol/L: 14.4374

Surface and Volume Properties
Accessible surface: 567.535	Positive charged surface: 335.441	Negative charged surface: 232.094	Volume: 317.5
Hydrophobic surface: 470.849	Hydrophilic surface: 96.686

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.