MMsINC Database Search


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MMsINC code: MMs01067565

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O=C(NCCCCCC)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H23NO/c1-2-3-4-7-13-19-18(20)14-16-11-8-10-15-9-5-6-12-17(15)16/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3196 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -5.545	SlogP: 4.07877	Reactive groups: 0

Topological Properties
Globularity: 0.0375164	Sterimol/B1: 2.97714	Sterimol/B2: 3.54474	Sterimol/B3: 4.64407
Sterimol/B4: 5.0483	Sterimol/L: 18.4141

Surface and Volume Properties
Accessible surface: 571.516	Positive charged surface: 387.14	Negative charged surface: 176.303	Volume: 295.75
Hydrophobic surface: 508.69	Hydrophilic surface: 62.826

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.