MMsINC Database Search


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MMsINC code: MMs02706360

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(cc1)C)cc(NC(=O)CCC)cc2

InChI:

InChI=1/C19H20N2O2/c1-4-5-18(22)20-15-8-9-17-16(11-15)21-19(23-17)14-7-6-12(2)13(3)10-14/h6-11H,4-5H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8305 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -6.57483	SlogP: 4.85024	Reactive groups: 0

Topological Properties
Globularity: 0.0100681	Sterimol/B1: 2.79686	Sterimol/B2: 2.90023	Sterimol/B3: 2.92984
Sterimol/B4: 7.09402	Sterimol/L: 19.2766

Surface and Volume Properties
Accessible surface: 598.913	Positive charged surface: 387.108	Negative charged surface: 211.804	Volume: 311.25
Hydrophobic surface: 496.462	Hydrophilic surface: 102.451

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.