MMsINC Database Search


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MMsINC code: MMs01387291

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O2/c1-3-23-18-11-7-6-10-17(18)21-19(22)15-12-13(2)20-16-9-5-4-8-14(15)16/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.32 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.63439	SlogP: 4.19422	Reactive groups: 0

Topological Properties
Globularity: 0.0422266	Sterimol/B1: 2.36284	Sterimol/B2: 2.95599	Sterimol/B3: 4.45087
Sterimol/B4: 8.41823	Sterimol/L: 14.9552

Surface and Volume Properties
Accessible surface: 582.267	Positive charged surface: 358.174	Negative charged surface: 218.821	Volume: 302
Hydrophobic surface: 513.168	Hydrophilic surface: 69.099

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