MMsINC Database Search


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MMsINC code: MMs03620938

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1ccccc1CC)Cn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2825 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.5543	SlogP: 4.41719	Reactive groups: 0

Topological Properties
Globularity: 0.171678	Sterimol/B1: 2.40832	Sterimol/B2: 4.94878	Sterimol/B3: 5.62337
Sterimol/B4: 7.08995	Sterimol/L: 14.479

Surface and Volume Properties
Accessible surface: 558.248	Positive charged surface: 331.559	Negative charged surface: 221.04	Volume: 303.375
Hydrophobic surface: 514.66	Hydrophilic surface: 43.588

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.