MMsINC Database Search


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MMsINC code: MMs00019652

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(C(=O)c1cc(n(c1C)-c1ccccc1)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4133 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.96348	SlogP: 4.62942	Reactive groups: 0

Topological Properties
Globularity: 0.0528254	Sterimol/B1: 3.21949	Sterimol/B2: 3.68764	Sterimol/B3: 5.66804
Sterimol/B4: 5.7787	Sterimol/L: 15.7229

Surface and Volume Properties
Accessible surface: 567.849	Positive charged surface: 347.131	Negative charged surface: 220.718	Volume: 312.375
Hydrophobic surface: 502.86	Hydrophilic surface: 64.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.