MMsINC Database Search


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MMsINC code: MMs01075659

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(CCc2c3cc(ccc3[nH]c2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H16N2O2/c1-12-6-7-17-16(10-12)13(11-20-17)8-9-21-18(22)14-4-2-3-5-15(14)19(21)23/h2-7,10-11,20H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2852 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.52792	SlogP: 3.31499	Reactive groups: 0

Topological Properties
Globularity: 0.0170058	Sterimol/B1: 1.969	Sterimol/B2: 2.7271	Sterimol/B3: 2.79719
Sterimol/B4: 7.99962	Sterimol/L: 16.6603

Surface and Volume Properties
Accessible surface: 550.91	Positive charged surface: 314.555	Negative charged surface: 231.858	Volume: 294.625
Hydrophobic surface: 431.535	Hydrophilic surface: 119.375

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.