MMsINC Database Search


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MMsINC code: MMs00134593

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-14-7-8-17-16(11-14)21(19(23)13-24-17)12-18(22)20-10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3197 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.15606	SlogP: 2.07929	Reactive groups: 0

Topological Properties
Globularity: 0.0712393	Sterimol/B1: 2.07292	Sterimol/B2: 2.95446	Sterimol/B3: 4.4778
Sterimol/B4: 8.67708	Sterimol/L: 16.418

Surface and Volume Properties
Accessible surface: 598.478	Positive charged surface: 374.446	Negative charged surface: 224.032	Volume: 318
Hydrophobic surface: 504.512	Hydrophilic surface: 93.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.