MMsINC Database Search


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MMsINC code: MMs00138139

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1c2ncccc2ccc1)c1cccc(C)c1C

InChI:

InChI=1/C19H18N2O2/c1-13-6-3-10-17(14(13)2)23-12-18(22)21-16-9-4-7-15-8-5-11-20-19(15)16/h3-11H,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.769 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.65462	SlogP: 3.86914	Reactive groups: 0

Topological Properties
Globularity: 0.0151759	Sterimol/B1: 2.74158	Sterimol/B2: 3.12761	Sterimol/B3: 4.26482
Sterimol/B4: 5.46053	Sterimol/L: 17.9706

Surface and Volume Properties
Accessible surface: 573.857	Positive charged surface: 357.27	Negative charged surface: 211.481	Volume: 303.25
Hydrophobic surface: 514.587	Hydrophilic surface: 59.27

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.