MMsINC Database Search


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MMsINC code: MMs00604576

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)CCCc1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-14(21)19-16-10-6-11-17(13-16)20-18(22)12-5-9-15-7-3-2-4-8-15/h2-4,6-8,10-11,13H,5,9,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6372 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.02293	SlogP: 3.60637	Reactive groups: 0

Topological Properties
Globularity: 0.035697	Sterimol/B1: 2.92421	Sterimol/B2: 3.74436	Sterimol/B3: 3.79743
Sterimol/B4: 5.48099	Sterimol/L: 20.2206

Surface and Volume Properties
Accessible surface: 588.284	Positive charged surface: 367.021	Negative charged surface: 221.263	Volume: 302.375
Hydrophobic surface: 495.111	Hydrophilic surface: 93.173

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.