MMsINC Database Search


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MMsINC code: MMs00854353

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(Cc1[nH]c2c(n1)cc(cc2)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H22N2O/c1-12(2)15-7-5-14(4)10-18(15)22-11-19-20-16-8-6-13(3)9-17(16)21-19/h5-10,12H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0407 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -5.59343	SlogP: 5.14854	Reactive groups: 0

Topological Properties
Globularity: 0.0294867	Sterimol/B1: 3.62356	Sterimol/B2: 3.62436	Sterimol/B3: 5.01721
Sterimol/B4: 5.8011	Sterimol/L: 16.8765

Surface and Volume Properties
Accessible surface: 594.576	Positive charged surface: 379.39	Negative charged surface: 215.186	Volume: 310.25
Hydrophobic surface: 506.558	Hydrophilic surface: 88.018

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.