MMsINC Database Search


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MMsINC code: MMs00830667

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccccc1Nc1cc(nc2c1cc(OCC)cc2)C

InChI:

InChI=1/C19H20N2O2/c1-4-23-14-9-10-16-15(12-14)18(11-13(2)20-16)21-17-7-5-6-8-19(17)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)=114.66 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.3351	SlogP: 4.69412	Reactive groups: 0

Topological Properties
Globularity: 0.0541431	Sterimol/B1: 3.10246	Sterimol/B2: 3.45061	Sterimol/B3: 3.91447
Sterimol/B4: 8.98565	Sterimol/L: 16.3954

Surface and Volume Properties
Accessible surface: 588.358	Positive charged surface: 400.88	Negative charged surface: 181.706	Volume: 308.75
Hydrophobic surface: 526.154	Hydrophilic surface: 62.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.