MMsINC Database Search


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MMsINC code: MMs02064541

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)C4CCCCC4)cc(C1)c23

InChI:

InChI=1/C18H22N2O2/c21-16-11-14-10-15(9-13-7-4-8-20(16)17(13)14)19-18(22)12-5-2-1-3-6-12/h9-10,12H,1-8,11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6484 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.1071	SlogP: 3.04064	Reactive groups: 0

Topological Properties
Globularity: 0.0344594	Sterimol/B1: 2.48534	Sterimol/B2: 3.26221	Sterimol/B3: 3.75165
Sterimol/B4: 5.92221	Sterimol/L: 16.1963

Surface and Volume Properties
Accessible surface: 547.674	Positive charged surface: 408.182	Negative charged surface: 139.492	Volume: 294.125
Hydrophobic surface: 465.324	Hydrophilic surface: 82.35

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.