MMsINC Database Search


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MMsINC code: MMs01797876

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc2c(cccc2)c1CNCCNCCO

InChI:

InChI=1/C22H26N2O2/c25-15-14-23-12-13-24-16-21-20-9-5-4-8-19(20)10-11-22(21)26-17-18-6-2-1-3-7-18/h1-11,23-25H,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0624 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.38594	SlogP: 3.6231	Reactive groups: 0

Topological Properties
Globularity: 0.0776796	Sterimol/B1: 2.38039	Sterimol/B2: 3.36707	Sterimol/B3: 3.80893
Sterimol/B4: 13.1932	Sterimol/L: 15.8359

Surface and Volume Properties
Accessible surface: 683.294	Positive charged surface: 460.757	Negative charged surface: 213.136	Volume: 364.875
Hydrophobic surface: 594.881	Hydrophilic surface: 88.413

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01797877
IBS-ZINC02181875