MMsINC Database Search


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MMsINC code: MMs00083678

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O1CCN(CC1)CC(=O)n1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C18H22N2O2/c21-18(13-19-9-11-22-12-10-19)20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1,3,5,7H,2,4,6,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.197 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.23428	SlogP: 2.49244	Reactive groups: 0

Topological Properties
Globularity: 0.0483217	Sterimol/B1: 2.43207	Sterimol/B2: 3.06243	Sterimol/B3: 3.3367
Sterimol/B4: 9.05758	Sterimol/L: 14.4756

Surface and Volume Properties
Accessible surface: 533.806	Positive charged surface: 402.962	Negative charged surface: 125.001	Volume: 296.125
Hydrophobic surface: 495.1	Hydrophilic surface: 38.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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.