MMsINC Database Search


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MMsINC code: MMs00714840

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NC(CNC(=O)Cc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-15(21-19(23)13-17-10-6-3-7-11-17)14-20-18(22)12-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6174 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.92163	SlogP: 2.09264	Reactive groups: 0

Topological Properties
Globularity: 0.0515299	Sterimol/B1: 2.19136	Sterimol/B2: 3.45053	Sterimol/B3: 4.05961
Sterimol/B4: 8.25941	Sterimol/L: 19.2509

Surface and Volume Properties
Accessible surface: 628.743	Positive charged surface: 400.267	Negative charged surface: 228.475	Volume: 318.375
Hydrophobic surface: 539.187	Hydrophilic surface: 89.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.