MMsINC Database Search


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MMsINC code: MMs00737894

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CCOCCN1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H25NO2/c1-4-10-20(11-5-1)12-13-21-14-15-22-19-9-8-17-6-2-3-7-18(17)16-19/h2-3,6-9,16H,1,4-5,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5719 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.10782	SlogP: 3.7211	Reactive groups: 0

Topological Properties
Globularity: 0.0969278	Sterimol/B1: 3.46014	Sterimol/B2: 4.07169	Sterimol/B3: 4.2688
Sterimol/B4: 6.13198	Sterimol/L: 17.5091

Surface and Volume Properties
Accessible surface: 612.752	Positive charged surface: 444.883	Negative charged surface: 156.797	Volume: 316
Hydrophobic surface: 603.801	Hydrophilic surface: 8.9509999999999

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

MMs00737895
CHEMBRIDGE-ZINC02896457