MMsINC Database Search


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MMsINC code: MMs01269140

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

Oc1c(Cc2nc3c(cc2)cccc3)c(C)c(O)c(C)c1C

InChI:

InChI=1/C19H19NO2/c1-11-12(2)19(22)16(13(3)18(11)21)10-15-9-8-14-6-4-5-7-17(14)20-15/h4-9,21-22H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.296 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.68678	SlogP: 4.16203	Reactive groups: 0

Topological Properties
Globularity: 0.133308	Sterimol/B1: 2.48695	Sterimol/B2: 3.96273	Sterimol/B3: 5.54003
Sterimol/B4: 5.85643	Sterimol/L: 14.3275

Surface and Volume Properties
Accessible surface: 521.191	Positive charged surface: 320.179	Negative charged surface: 196.017	Volume: 296.125
Hydrophobic surface: 454.776	Hydrophilic surface: 66.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.