MMsINC Database Search


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MMsINC code: MMs01465799

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NCc1ccccc1)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-14(21)20-17(16-10-6-3-7-11-16)12-18(22)19-13-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,19,22)(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6289 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.36076	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0845131	Sterimol/B1: 2.07092	Sterimol/B2: 3.61464	Sterimol/B3: 4.04699
Sterimol/B4: 8.22029	Sterimol/L: 16.4856

Surface and Volume Properties
Accessible surface: 585.17	Positive charged surface: 353.496	Negative charged surface: 231.673	Volume: 303.875
Hydrophobic surface: 502.657	Hydrophilic surface: 82.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.