MMsINC Database Search


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MMsINC code: MMs03243083

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(CC)C1CC2N(N(CC2)c2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H22N2O/c1-2-22-19-14-16-12-13-20(15-8-4-3-5-9-15)21(16)18-11-7-6-10-17(18)19/h3-11,16,19H,2,12-14H2,1H3/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8916 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.81671	SlogP: 4.2637	Reactive groups: 0

Topological Properties
Globularity: 0.0790513	Sterimol/B1: 2.72904	Sterimol/B2: 4.22359	Sterimol/B3: 5.1038
Sterimol/B4: 5.83503	Sterimol/L: 16.1527

Surface and Volume Properties
Accessible surface: 543.575	Positive charged surface: 371.951	Negative charged surface: 171.624	Volume: 306.625
Hydrophobic surface: 509.201	Hydrophilic surface: 34.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.