MMsINC Database Search


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MMsINC code: MMs00582735

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C(=O)N1CCCc2cc(NC(=O)c3ccccc3C)ccc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.566 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.38735	SlogP: 3.76629	Reactive groups: 0

Topological Properties
Globularity: 0.0277317	Sterimol/B1: 2.52739	Sterimol/B2: 2.98795	Sterimol/B3: 4.07539
Sterimol/B4: 6.32627	Sterimol/L: 18.5421

Surface and Volume Properties
Accessible surface: 578.917	Positive charged surface: 399.096	Negative charged surface: 179.821	Volume: 313.5
Hydrophobic surface: 523.67	Hydrophilic surface: 55.247

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.