MMsINC Database Search


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MMsINC code: MMs00783682

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H22N2O2/c1-2-3-4-12-22-17-9-7-16(8-10-17)18(21)20-14-15-6-5-11-19-13-15/h5-11,13H,2-4,12,14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.022 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.65057	SlogP: 3.847	Reactive groups: 0

Topological Properties
Globularity: 0.0251191	Sterimol/B1: 3.31503	Sterimol/B2: 3.53685	Sterimol/B3: 3.69762
Sterimol/B4: 7.67005	Sterimol/L: 18.9483

Surface and Volume Properties
Accessible surface: 615.152	Positive charged surface: 430.624	Negative charged surface: 184.528	Volume: 310.25
Hydrophobic surface: 522.313	Hydrophilic surface: 92.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.