MMsINC Database Search


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MMsINC code: MMs01056004

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc2[nH]c(C(O)=O)c(c2cc1)CNCc1ccc(cc1)C

InChI:

InChI=1/C19H20N2O3/c1-12-3-5-13(6-4-12)10-20-11-16-15-8-7-14(24-2)9-17(15)21-18(16)19(22)23/h3-9,20-21H,10-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.415 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.8298	SlogP: 4.00572	Reactive groups: 0

Topological Properties
Globularity: 0.080649	Sterimol/B1: 2.31937	Sterimol/B2: 3.33356	Sterimol/B3: 5.30257
Sterimol/B4: 8.63853	Sterimol/L: 17.0202

Surface and Volume Properties
Accessible surface: 604.922	Positive charged surface: 389.894	Negative charged surface: 209.328	Volume: 317.25
Hydrophobic surface: 459.2	Hydrophilic surface: 145.722

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.