MMsINC Database Search


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MMsINC code: MMs00962278

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)CC)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H20N2O/c1-3-14-8-10-16(11-9-14)20-19(22)12-15-13-21(2)18-7-5-4-6-17(15)18/h4-11,13H,3,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4974 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.58939	SlogP: 4.28104	Reactive groups: 0

Topological Properties
Globularity: 0.0871073	Sterimol/B1: 3.24366	Sterimol/B2: 3.82983	Sterimol/B3: 4.83345
Sterimol/B4: 5.97581	Sterimol/L: 16.7079

Surface and Volume Properties
Accessible surface: 577.416	Positive charged surface: 381.043	Negative charged surface: 193.582	Volume: 304.875
Hydrophobic surface: 505.808	Hydrophilic surface: 71.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.