MMsINC Database Search


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MMsINC code: MMs01749190

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N1CCCc2cc(NC(=O)CC)ccc12)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-2-18(22)20-16-10-11-17-15(13-16)9-6-12-21(17)19(23)14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.704 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.04574	SlogP: 3.62807	Reactive groups: 0

Topological Properties
Globularity: 0.0301871	Sterimol/B1: 2.54112	Sterimol/B2: 3.60759	Sterimol/B3: 4.27338
Sterimol/B4: 4.86904	Sterimol/L: 18.7207

Surface and Volume Properties
Accessible surface: 559.765	Positive charged surface: 358.582	Negative charged surface: 201.183	Volume: 303.75
Hydrophobic surface: 470.734	Hydrophilic surface: 89.031

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.