MMsINC Database Search


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MMsINC code: MMs02628049

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C(=O)Cc1[nH]c2c(n1)cccc2)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H20N2O2/c1-12(2)14-9-8-13(3)10-17(14)23-19(22)11-18-20-15-6-4-5-7-16(15)21-18/h4-10,12H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.876 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.47676	SlogP: 4.14279	Reactive groups: 0

Topological Properties
Globularity: 0.115562	Sterimol/B1: 2.26182	Sterimol/B2: 3.07968	Sterimol/B3: 5.06959
Sterimol/B4: 8.49502	Sterimol/L: 15.7213

Surface and Volume Properties
Accessible surface: 579.745	Positive charged surface: 366.606	Negative charged surface: 213.139	Volume: 313.125
Hydrophobic surface: 480.683	Hydrophilic surface: 99.062

Pharmacophoric Properties
Hydrogen bond donors: 2	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.