MMsINC Database Search


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MMsINC code: MMs00002714

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1c2c([nH]c1Cc1ccccc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4664 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.84559	SlogP: 3.43724	Reactive groups: 0

Topological Properties
Globularity: 0.130289	Sterimol/B1: 3.35812	Sterimol/B2: 3.93837	Sterimol/B3: 4.10706
Sterimol/B4: 8.77142	Sterimol/L: 14.7481

Surface and Volume Properties
Accessible surface: 565.04	Positive charged surface: 344.308	Negative charged surface: 216.387	Volume: 303.875
Hydrophobic surface: 486.601	Hydrophilic surface: 78.439

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.