MMsINC Database Search


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MMsINC code: MMs00852493

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C20H22N2O2/c1-3-24-18-10-8-16(9-11-18)20(23)21-12-13-22-15(2)14-17-6-4-5-7-19(17)22/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4113 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.20024	SlogP: 4.04482	Reactive groups: 0

Topological Properties
Globularity: 0.0545164	Sterimol/B1: 2.52604	Sterimol/B2: 5.0043	Sterimol/B3: 5.54344
Sterimol/B4: 5.70185	Sterimol/L: 19.6108

Surface and Volume Properties
Accessible surface: 622.388	Positive charged surface: 382.947	Negative charged surface: 234.385	Volume: 330.875
Hydrophobic surface: 543.469	Hydrophilic surface: 78.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.