MMsINC Database Search


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MMsINC code: MMs00496384

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1c2c([nH]c1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0512 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.43759	SlogP: 3.75721	Reactive groups: 0

Topological Properties
Globularity: 0.0512619	Sterimol/B1: 3.09382	Sterimol/B2: 4.63696	Sterimol/B3: 4.90133
Sterimol/B4: 5.54039	Sterimol/L: 18.0183

Surface and Volume Properties
Accessible surface: 577.131	Positive charged surface: 340.908	Negative charged surface: 231.721	Volume: 302.875
Hydrophobic surface: 505.531	Hydrophilic surface: 71.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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.