MMsINC Database Search


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MMsINC code: MMs00097701

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(CC1CCC=CC1)CC(O)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C18H24N2O2/c1-14-19-17-9-5-6-10-18(17)20(14)11-16(21)13-22-12-15-7-3-2-4-8-15/h2-3,5-6,9-10,15-16,21H,4,7-8,11-13H2,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0272 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.64103	SlogP: 3.34492	Reactive groups: 0

Topological Properties
Globularity: 0.0689075	Sterimol/B1: 2.1713	Sterimol/B2: 3.49578	Sterimol/B3: 3.99492
Sterimol/B4: 8.37294	Sterimol/L: 17.0905

Surface and Volume Properties
Accessible surface: 586.202	Positive charged surface: 404.249	Negative charged surface: 181.953	Volume: 309.5
Hydrophobic surface: 499.477	Hydrophilic surface: 86.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.