MMsINC Database Search


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MMsINC code: MMs00797578

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NCCC)c1ccccc1NC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6715 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.5039	SlogP: 3.38712	Reactive groups: 0

Topological Properties
Globularity: 0.0314719	Sterimol/B1: 2.04347	Sterimol/B2: 2.92605	Sterimol/B3: 3.53451
Sterimol/B4: 9.5918	Sterimol/L: 17.0848

Surface and Volume Properties
Accessible surface: 577.066	Positive charged surface: 359.641	Negative charged surface: 217.425	Volume: 300
Hydrophobic surface: 491.752	Hydrophilic surface: 85.314

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.