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MMsINC code: MMs01056036

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

OC(=O)c1[nH]c2c(ccc(c2)C)c1CNCCCc1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-14-9-10-16-17(19(20(23)24)22-18(16)12-14)13-21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,21-22H,5,8,11,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7962 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.04266	SlogP: 4.16329	Reactive groups: 0

Topological Properties
Globularity: 0.0611283	Sterimol/B1: 2.51227	Sterimol/B2: 2.83987	Sterimol/B3: 4.34145
Sterimol/B4: 9.19808	Sterimol/L: 17.9695

Surface and Volume Properties
Accessible surface: 625.921	Positive charged surface: 387.451	Negative charged surface: 234.544	Volume: 328.125
Hydrophobic surface: 491.3	Hydrophilic surface: 134.621

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.