MMsINC Database Search


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MMsINC code: MMs00902593

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1Nc2c(cccc2)C(=NC1C(CC)C)c1ccccc1

InChI:

InChI=1/C19H20N2O/c1-3-13(2)17-19(22)20-16-12-8-7-11-15(16)18(21-17)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,20,22)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.991 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -5.14936	SlogP: 3.8908	Reactive groups: 0

Topological Properties
Globularity: 0.274114	Sterimol/B1: 2.17977	Sterimol/B2: 2.72648	Sterimol/B3: 7.43878
Sterimol/B4: 7.46624	Sterimol/L: 13.0602

Surface and Volume Properties
Accessible surface: 514.178	Positive charged surface: 305.318	Negative charged surface: 208.86	Volume: 299
Hydrophobic surface: 408.809	Hydrophilic surface: 105.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.