MMsINC Database Search


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MMsINC code: MMs01975124

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(C)c1c2nc(cc(Nc3ccccc3CC)c2ccc1)C

InChI:

InChI=1/C19H20N2O/c1-4-14-8-5-6-10-16(14)21-17-12-13(2)20-19-15(17)9-7-11-18(19)22-3/h5-12H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.403 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.6332	SlogP: 4.85779	Reactive groups: 0

Topological Properties
Globularity: 0.0460296	Sterimol/B1: 2.41671	Sterimol/B2: 3.21433	Sterimol/B3: 3.33596
Sterimol/B4: 8.64029	Sterimol/L: 15.6482

Surface and Volume Properties
Accessible surface: 555.418	Positive charged surface: 364.286	Negative charged surface: 185.457	Volume: 301.125
Hydrophobic surface: 507.38	Hydrophilic surface: 48.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.