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MMsINC code: MMs03507572

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

Oc1cc2CCCc2cc1CN1CCCCC1C

InChI:

InChI=1/C16H23NO/c1-12-5-2-3-8-17(12)11-15-9-13-6-4-7-14(13)10-16(15)18/h9-10,12,18H,2-8,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2693 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.33676	SlogP: 3.52164	Reactive groups: 0

Topological Properties
Globularity: 0.108083	Sterimol/B1: 2.62722	Sterimol/B2: 3.01466	Sterimol/B3: 3.93152
Sterimol/B4: 6.48451	Sterimol/L: 14.0656

Surface and Volume Properties
Accessible surface: 487.683	Positive charged surface: 371.424	Negative charged surface: 116.259	Volume: 262.75
Hydrophobic surface: 429.669	Hydrophilic surface: 58.014

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

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

MMs03507573
PUBCHEM-ZINC06037525