MMsINC Database Search


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MMsINC code: MMs00458721

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC=1c2c(N(CC)C(=O)C=1Cc1ccccc1)cc(cc2)C

InChI:

InChI=1/C19H19NO2/c1-3-20-17-11-13(2)9-10-15(17)18(21)16(19(20)22)12-14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3175 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.42337	SlogP: 3.87329	Reactive groups: 0

Topological Properties
Globularity: 0.114101	Sterimol/B1: 2.41715	Sterimol/B2: 3.0986	Sterimol/B3: 4.59413
Sterimol/B4: 7.92147	Sterimol/L: 14.4908

Surface and Volume Properties
Accessible surface: 523.378	Positive charged surface: 331.367	Negative charged surface: 192.011	Volume: 297
Hydrophobic surface: 459.969	Hydrophilic surface: 63.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.