MMsINC Database Search


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MMsINC code: MMs00453253

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)NC(C)c1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C19H22N2O3/c1-14(16-11-7-4-8-12-16)20-19(23)21-17(18(22)24-2)13-15-9-5-3-6-10-15/h3-12,14,17H,13H2,1-2H3,(H2,20,21,23)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5475 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.93698	SlogP: 2.92657	Reactive groups: 1

Topological Properties
Globularity: 0.100398	Sterimol/B1: 3.15243	Sterimol/B2: 3.23826	Sterimol/B3: 4.50902
Sterimol/B4: 9.57021	Sterimol/L: 15.4074

Surface and Volume Properties
Accessible surface: 627.987	Positive charged surface: 390.516	Negative charged surface: 237.47	Volume: 327.375
Hydrophobic surface: 540.568	Hydrophilic surface: 87.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.