MMsINC Database Search


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MMsINC code: MMs00101492

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C1N(C(=O)CC1Cc1cc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C19H19NO2/c1-13-8-14(2)10-15(9-13)11-16-12-18(21)20(19(16)22)17-6-4-3-5-7-17/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3673 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.43274	SlogP: 3.42561	Reactive groups: 0

Topological Properties
Globularity: 0.0817391	Sterimol/B1: 2.44629	Sterimol/B2: 4.60486	Sterimol/B3: 4.7726
Sterimol/B4: 5.75344	Sterimol/L: 15.2315

Surface and Volume Properties
Accessible surface: 548.759	Positive charged surface: 322.813	Negative charged surface: 225.946	Volume: 295.75
Hydrophobic surface: 490.539	Hydrophilic surface: 58.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.