MMsINC Database Search


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MMsINC code: MMs00842505

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(NC1CCCCC1)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H24N2O/c1-20-13-14(16-9-5-6-10-17(16)20)11-12-18(21)19-15-7-3-2-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.038 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.12945	SlogP: 3.91897	Reactive groups: 0

Topological Properties
Globularity: 0.0398898	Sterimol/B1: 2.33667	Sterimol/B2: 3.24729	Sterimol/B3: 3.57328
Sterimol/B4: 7.58734	Sterimol/L: 17.022

Surface and Volume Properties
Accessible surface: 572.123	Positive charged surface: 418.65	Negative charged surface: 148.723	Volume: 302
Hydrophobic surface: 516.515	Hydrophilic surface: 55.608

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.