MMsINC Database Search


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MMsINC code: MMs03264365

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H22N2O2/c1-3-4-5-15-6-10-18(11-7-15)21-19(23)16-8-12-17(13-9-16)20-14(2)22/h6-13H,3-5H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8404 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.5839	SlogP: 4.23987	Reactive groups: 0

Topological Properties
Globularity: 0.0232276	Sterimol/B1: 2.45714	Sterimol/B2: 2.50933	Sterimol/B3: 4.58391
Sterimol/B4: 5.36439	Sterimol/L: 21.4195

Surface and Volume Properties
Accessible surface: 615.626	Positive charged surface: 387.712	Negative charged surface: 227.914	Volume: 317.625
Hydrophobic surface: 503.937	Hydrophilic surface: 111.689

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.