MMsINC Database Search


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MMsINC code: MMs00849344

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H26N2O2/c22-18(20-17-9-5-2-6-10-17)15-11-13-21(14-12-15)19(23)16-7-3-1-4-8-16/h1,3-4,7-8,15,17H,2,5-6,9-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.673 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.37759	SlogP: 2.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0543677	Sterimol/B1: 2.38656	Sterimol/B2: 3.50938	Sterimol/B3: 3.67804
Sterimol/B4: 7.10651	Sterimol/L: 17.2484

Surface and Volume Properties
Accessible surface: 587.673	Positive charged surface: 416.22	Negative charged surface: 171.453	Volume: 321.75
Hydrophobic surface: 522.742	Hydrophilic surface: 64.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.