MMsINC Database Search


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MMsINC code: MMs00832533

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(=O)c1cnc2c(cccc2)c1Nc1ccc(cc1)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6768 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.7766	SlogP: 4.46352	Reactive groups: 0

Topological Properties
Globularity: 0.153798	Sterimol/B1: 3.36087	Sterimol/B2: 3.38298	Sterimol/B3: 4.51359
Sterimol/B4: 9.41853	Sterimol/L: 14.6328

Surface and Volume Properties
Accessible surface: 565.161	Positive charged surface: 370.861	Negative charged surface: 191.469	Volume: 300.875
Hydrophobic surface: 487.207	Hydrophilic surface: 77.954

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.