MMsINC Database Search


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MMsINC code: MMs00731452

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

Oc1cc2c(n(Cc3c4c(ccc3)cccc4)c(C)c2C(OC)=O)cc1

InChI:

InChI=1/C22H19NO3/c1-14-21(22(25)26-2)19-12-17(24)10-11-20(19)23(14)13-16-8-5-7-15-6-3-4-9-18(15)16/h3-12,24H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9978 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.54774	SlogP: 4.90982	Reactive groups: 0

Topological Properties
Globularity: 0.128297	Sterimol/B1: 2.14458	Sterimol/B2: 3.65045	Sterimol/B3: 5.20186
Sterimol/B4: 8.7183	Sterimol/L: 16.5068

Surface and Volume Properties
Accessible surface: 602.644	Positive charged surface: 355.97	Negative charged surface: 233.041	Volume: 337.875
Hydrophobic surface: 508.282	Hydrophilic surface: 94.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.