MMsINC Database Search


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MMsINC code: MMs01056007

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc2[nH]c(C(O)=O)c(c2cc1)CNCCc1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-24-14-7-8-15-16(18(19(22)23)21-17(15)11-14)12-20-10-9-13-5-3-2-4-6-13/h2-8,11,20-21H,9-10,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2292 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.41735	SlogP: 3.47337	Reactive groups: 0

Topological Properties
Globularity: 0.0255373	Sterimol/B1: 1.99036	Sterimol/B2: 2.94939	Sterimol/B3: 3.32277
Sterimol/B4: 9.85482	Sterimol/L: 18.1185

Surface and Volume Properties
Accessible surface: 608.981	Positive charged surface: 394.399	Negative charged surface: 209.452	Volume: 318.625
Hydrophobic surface: 465.545	Hydrophilic surface: 143.436

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.