MMsINC Database Search


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MMsINC code: MMs00625687

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1NC(=O)CCC)CCc1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-2-8-18(22)20-16-11-6-7-12-17(16)21-19(23)14-13-15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9014 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.2247	SlogP: 3.99647	Reactive groups: 0

Topological Properties
Globularity: 0.035197	Sterimol/B1: 2.13562	Sterimol/B2: 3.56183	Sterimol/B3: 3.69971
Sterimol/B4: 10.0663	Sterimol/L: 17.7793

Surface and Volume Properties
Accessible surface: 617.341	Positive charged surface: 395.511	Negative charged surface: 221.83	Volume: 317.25
Hydrophobic surface: 521.499	Hydrophilic surface: 95.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.