MMsINC Database Search


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MMsINC code: MMs00610204

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8265 kcal/mol

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

Topological Properties
Globularity: 0.0421132	Sterimol/B1: 2.62853	Sterimol/B2: 3.27868	Sterimol/B3: 4.05394
Sterimol/B4: 5.51218	Sterimol/L: 19.4528

Surface and Volume Properties
Accessible surface: 586.428	Positive charged surface: 366.95	Negative charged surface: 219.478	Volume: 302
Hydrophobic surface: 492.889	Hydrophilic surface: 93.539

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.