MMsINC Database Search


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MMsINC code: MMs02091406

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(c2ccccc2)C1=O

InChI:

InChI=1/C19H19NO2/c1-3-20(4-2)16-11-10-15-12-17(14-8-6-5-7-9-14)19(21)22-18(15)13-16/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7848 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.13032	SlogP: 3.9924	Reactive groups: 0

Topological Properties
Globularity: 0.0520485	Sterimol/B1: 2.37527	Sterimol/B2: 2.51424	Sterimol/B3: 4.4493
Sterimol/B4: 6.43595	Sterimol/L: 16.5928

Surface and Volume Properties
Accessible surface: 550.273	Positive charged surface: 330.164	Negative charged surface: 220.11	Volume: 299.875
Hydrophobic surface: 437.358	Hydrophilic surface: 112.915

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.