MMsINC Database Search


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MMsINC code: MMs00873629

Type: Neutral
Formula: C₁₉H₂₇NO₂

SMILES:

O(Cc1ccccc1)CCCOCC#CCN1CCCCC1

InChI:

InChI=1/C19H27NO2/c1-3-10-19(11-4-1)18-22-17-9-16-21-15-8-7-14-20-12-5-2-6-13-20/h1,3-4,10-11H,2,5-6,9,12-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0935 kcal/mol

Physical Properties
Molecular Weight: 301.43 g/mol	logS: -3.42577	SlogP: 3.36561	Reactive groups: 0

Topological Properties
Globularity: 0.0442543	Sterimol/B1: 2.38071	Sterimol/B2: 3.28886	Sterimol/B3: 4.63871
Sterimol/B4: 7.42287	Sterimol/L: 19.6915

Surface and Volume Properties
Accessible surface: 668.607	Positive charged surface: 492.578	Negative charged surface: 176.029	Volume: 331.125
Hydrophobic surface: 596.341	Hydrophilic surface: 72.266

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

MMs00873630
CHEMDIV-ZINC02311161