MMsINC Database Search


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MMsINC code: MMs02238025

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

OCc1n2c(CCC2)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H19NO/c22-14-18-20(16-10-5-2-6-11-16)19(15-8-3-1-4-9-15)17-12-7-13-21(17)18/h1-6,8-11,22H,7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2012 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.03737	SlogP: 4.79337	Reactive groups: 0

Topological Properties
Globularity: 0.165029	Sterimol/B1: 2.36708	Sterimol/B2: 3.37011	Sterimol/B3: 3.72433
Sterimol/B4: 9.82381	Sterimol/L: 13.0894

Surface and Volume Properties
Accessible surface: 548.674	Positive charged surface: 372.182	Negative charged surface: 176.492	Volume: 301.125
Hydrophobic surface: 482.409	Hydrophilic surface: 66.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.