MMsINC Database Search


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MMsINC code: MMs01875036

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1N2C(C3C1CC=C(C3)C)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C19H20N2O/c1-11-6-7-14-15(10-11)18-17-13(8-9-21(18)19(14)22)12-4-2-3-5-16(12)20-17/h2-6,14-15,18,20H,7-10H2,1H3/t14-,15+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3092 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -2.78226	SlogP: 3.67527	Reactive groups: 0

Topological Properties
Globularity: 0.189538	Sterimol/B1: 2.26934	Sterimol/B2: 2.27779	Sterimol/B3: 5.24254
Sterimol/B4: 7.9072	Sterimol/L: 13.3982

Surface and Volume Properties
Accessible surface: 507.665	Positive charged surface: 342.347	Negative charged surface: 159.921	Volume: 289.25
Hydrophobic surface: 436.178	Hydrophilic surface: 71.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.