MMsINC Database Search


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MMsINC code: MMs00787552

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O=C1N(C(C)c2ccccc2)C(=O)C2C1CC(=CC2)C

InChI:

InChI=1/C17H19NO2/c1-11-8-9-14-15(10-11)17(20)18(16(14)19)12(2)13-6-4-3-5-7-13/h3-8,12,14-15H,9-10H2,1-2H3/t12-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5069 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -2.55024	SlogP: 3.1844	Reactive groups: 0

Topological Properties
Globularity: 0.117653	Sterimol/B1: 3.81414	Sterimol/B2: 4.11211	Sterimol/B3: 4.54221
Sterimol/B4: 5.43636	Sterimol/L: 14.7965

Surface and Volume Properties
Accessible surface: 493.672	Positive charged surface: 295.681	Negative charged surface: 197.991	Volume: 269.875
Hydrophobic surface: 403.168	Hydrophilic surface: 90.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.