MMsINC Database Search


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MMsINC code: MMs00066552

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C(=O)c1c(c([nH]c1C)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C20H19NO2/c1-3-23-20(22)17-14(2)21-19(16-12-8-5-9-13-16)18(17)15-10-6-4-7-11-15/h4-13,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2447 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.67199	SlogP: 4.83382	Reactive groups: 0

Topological Properties
Globularity: 0.126659	Sterimol/B1: 2.13072	Sterimol/B2: 5.19684	Sterimol/B3: 6.05882
Sterimol/B4: 6.27941	Sterimol/L: 15.5772

Surface and Volume Properties
Accessible surface: 580.43	Positive charged surface: 358.246	Negative charged surface: 222.184	Volume: 311.5
Hydrophobic surface: 502.85	Hydrophilic surface: 77.58

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