MMsINC Database Search


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MMsINC code: MMs01462932

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C19H24N2O3/c1-5-12(3)20-17(22)11-24-19(23)18-13(4)15(6-2)21-16-10-8-7-9-14(16)18/h7-10,12H,5-6,11H2,1-4H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2487 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.05954	SlogP: 3.17709	Reactive groups: 0

Topological Properties
Globularity: 0.0599313	Sterimol/B1: 2.29936	Sterimol/B2: 2.3963	Sterimol/B3: 5.48271
Sterimol/B4: 9.01953	Sterimol/L: 16.1972

Surface and Volume Properties
Accessible surface: 626.074	Positive charged surface: 392.779	Negative charged surface: 228.116	Volume: 332.625
Hydrophobic surface: 476.586	Hydrophilic surface: 149.488

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.