MMsINC Database Search


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MMsINC code: MMs02335360

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

Oc1ccc(cc1CN(CC)CC)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2194 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.66518	SlogP: 4.09117	Reactive groups: 0

Topological Properties
Globularity: 0.143073	Sterimol/B1: 2.18524	Sterimol/B2: 4.54559	Sterimol/B3: 4.7716
Sterimol/B4: 6.21559	Sterimol/L: 14.8863

Surface and Volume Properties
Accessible surface: 538.59	Positive charged surface: 359.477	Negative charged surface: 179.113	Volume: 295.25
Hydrophobic surface: 458.227	Hydrophilic surface: 80.363

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

MMs02335361
NCID-ZINC01707018