MMsINC Database Search


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MMsINC code: MMs03429518

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

o1c(cnc1CCC1=CC(CC)=C(NC1=O)C)-c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-3-14-11-16(19(22)21-13(14)2)9-10-18-20-12-17(23-18)15-7-5-4-6-8-15/h4-8,11-12H,3,9-10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8362 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.29108	SlogP: 4.01437	Reactive groups: 0

Topological Properties
Globularity: 0.0183038	Sterimol/B1: 2.26209	Sterimol/B2: 2.42396	Sterimol/B3: 3.62967
Sterimol/B4: 6.16305	Sterimol/L: 18.2549

Surface and Volume Properties
Accessible surface: 594.452	Positive charged surface: 378.054	Negative charged surface: 216.398	Volume: 310.5
Hydrophobic surface: 482.095	Hydrophilic surface: 112.357

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.