MMsINC Database Search


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MMsINC code: MMs00613969

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(N(Cc1ccccc1)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O2/c1-3-20(13-15-7-5-4-6-8-15)18(22)16-9-11-17(12-10-16)19-14(2)21/h4-12H,3,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.326 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.72958	SlogP: 3.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0759672	Sterimol/B1: 2.0353	Sterimol/B2: 3.89626	Sterimol/B3: 4.08879
Sterimol/B4: 7.94011	Sterimol/L: 16.1423

Surface and Volume Properties
Accessible surface: 558.969	Positive charged surface: 337.072	Negative charged surface: 221.897	Volume: 299.75
Hydrophobic surface: 454.963	Hydrophilic surface: 104.006

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.