MMsINC Database Search


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MMsINC code: MMs02650944

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O(CC)c1ccccc1CN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C20H26N2O/c1-3-23-20-11-7-5-9-18(20)16-21-12-14-22(15-13-21)19-10-6-4-8-17(19)2/h4-11H,3,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.331 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.66498	SlogP: 3.98232	Reactive groups: 0

Topological Properties
Globularity: 0.137319	Sterimol/B1: 2.39875	Sterimol/B2: 3.99713	Sterimol/B3: 4.13225
Sterimol/B4: 8.2875	Sterimol/L: 15.4954

Surface and Volume Properties
Accessible surface: 581.493	Positive charged surface: 403.216	Negative charged surface: 178.277	Volume: 331.75
Hydrophobic surface: 540.925	Hydrophilic surface: 40.568

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02650945
PUBCHEM-ZINC00292186