MMsINC Database Search


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MMsINC code: MMs03448959

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(O)(C)c1ncccc1

InChI:

InChI=1/C20H19NO2/c1-20(22,19-12-5-6-13-21-19)17-10-7-11-18(14-17)23-15-16-8-3-2-4-9-16/h2-14,22H,15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.756 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -3.96407	SlogP: 4.4943	Reactive groups: 0

Topological Properties
Globularity: 0.101569	Sterimol/B1: 2.2526	Sterimol/B2: 3.0538	Sterimol/B3: 5.60119
Sterimol/B4: 6.57842	Sterimol/L: 17.1632

Surface and Volume Properties
Accessible surface: 575.644	Positive charged surface: 351.36	Negative charged surface: 224.284	Volume: 310.5
Hydrophobic surface: 517.779	Hydrophilic surface: 57.865

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