MMsINC Database Search


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MMsINC code: MMs01017408

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCn1c2cc(C)c(cc2nc1C)C)c1ccccc1OC

InChI:

InChI=1/C19H22N2O2/c1-13-11-16-17(12-14(13)2)21(15(3)20-16)9-10-23-19-8-6-5-7-18(19)22-4/h5-8,11-12H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2099 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.53382	SlogP: 4.31556	Reactive groups: 0

Topological Properties
Globularity: 0.103951	Sterimol/B1: 3.65634	Sterimol/B2: 4.5281	Sterimol/B3: 5.01579
Sterimol/B4: 7.48467	Sterimol/L: 16.6656

Surface and Volume Properties
Accessible surface: 599.146	Positive charged surface: 398.095	Negative charged surface: 201.051	Volume: 316
Hydrophobic surface: 558.663	Hydrophilic surface: 40.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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.