MMsINC Database Search


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MMsINC code: MMs02880441

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCN(CC)c1cc(ccc1)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H22N2O2/c1-3-20(17-11-7-8-15(2)14-17)12-13-22-18(21)19-16-9-5-4-6-10-16/h4-11,14H,3,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5552 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.18667	SlogP: 4.07002	Reactive groups: 0

Topological Properties
Globularity: 0.0836101	Sterimol/B1: 2.52859	Sterimol/B2: 2.60246	Sterimol/B3: 5.0153
Sterimol/B4: 7.73369	Sterimol/L: 15.5236

Surface and Volume Properties
Accessible surface: 579.366	Positive charged surface: 379.847	Negative charged surface: 199.519	Volume: 309.625
Hydrophobic surface: 500.433	Hydrophilic surface: 78.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.