MMsINC Database Search


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MMsINC code: MMs01427648

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c22-19(20-13-12-15-6-2-1-3-7-15)11-10-16-14-21-18-9-5-4-8-17(16)18/h1-9,14,21H,10-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5139 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.59367	SlogP: 3.45934	Reactive groups: 0

Topological Properties
Globularity: 0.0258631	Sterimol/B1: 2.93664	Sterimol/B2: 3.69587	Sterimol/B3: 4.49811
Sterimol/B4: 4.95671	Sterimol/L: 19.1963

Surface and Volume Properties
Accessible surface: 586.215	Positive charged surface: 358.246	Negative charged surface: 223.393	Volume: 303.875
Hydrophobic surface: 491.333	Hydrophilic surface: 94.882

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.