MMsINC Database Search


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MMsINC code: MMs00097599

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC)c1ccc(N2C(=O)C(Nc3cc(ccc3)C)CC2=O)cc1

InChI:

InChI=1/C19H20N2O3/c1-3-24-16-9-7-15(8-10-16)21-18(22)12-17(19(21)23)20-14-6-4-5-13(2)11-14/h4-11,17,20H,3,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2052 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.34136	SlogP: 3.13772	Reactive groups: 0

Topological Properties
Globularity: 0.0775057	Sterimol/B1: 2.7822	Sterimol/B2: 3.42803	Sterimol/B3: 4.4502
Sterimol/B4: 6.9756	Sterimol/L: 18.6286

Surface and Volume Properties
Accessible surface: 609.452	Positive charged surface: 369.181	Negative charged surface: 240.271	Volume: 317.5
Hydrophobic surface: 496.739	Hydrophilic surface: 112.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.