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MMsINC code: MMs00807671

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(CCCN1CC(CCC1)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H25NO2/c1-14-6-4-9-18(13-14)10-5-11-20-17-8-3-7-16(12-17)15(2)19/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5932 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -2.80311	SlogP: 3.39	Reactive groups: 0

Topological Properties
Globularity: 0.0228502	Sterimol/B1: 2.53919	Sterimol/B2: 3.16949	Sterimol/B3: 3.78633
Sterimol/B4: 5.35788	Sterimol/L: 19.0706

Surface and Volume Properties
Accessible surface: 570.782	Positive charged surface: 404.569	Negative charged surface: 166.214	Volume: 293.25
Hydrophobic surface: 501.374	Hydrophilic surface: 69.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00807672
CHEMBRIDGE-ZINC04870339