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MMsINC code: MMs00871309

Type: Neutral
Formula: C₁₉H₂₇NO₂

SMILES:

O(Cc1ccccc1)CCOC(C#CCN1CCCCC1)C

InChI:

InChI=1/C19H27NO2/c1-18(9-8-14-20-12-6-3-7-13-20)22-16-15-21-17-19-10-4-2-5-11-19/h2,4-5,10-11,18H,3,6-7,12-17H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3871 kcal/mol

Physical Properties
Molecular Weight: 301.43 g/mol	logS: -3.55121	SlogP: 3.36401	Reactive groups: 0

Topological Properties
Globularity: 0.0637518	Sterimol/B1: 2.34179	Sterimol/B2: 2.91934	Sterimol/B3: 4.5933
Sterimol/B4: 9.78002	Sterimol/L: 16.9007

Surface and Volume Properties
Accessible surface: 659.648	Positive charged surface: 487.233	Negative charged surface: 172.415	Volume: 332.25
Hydrophobic surface: 588.794	Hydrophilic surface: 70.854

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

MMs00871310
CHEMDIV-ZINC02182884