MMsINC Database Search


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MMsINC code: MMs00734089

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O1CCN(CC1)CCNCCOCCOc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H28N2O3/c1-2-6-19-18(4-1)5-3-7-20(19)25-17-16-23-13-9-21-8-10-22-11-14-24-15-12-22/h1-7,21H,8-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.345 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -3.41209	SlogP: 2.157	Reactive groups: 0

Topological Properties
Globularity: 0.104883	Sterimol/B1: 2.29471	Sterimol/B2: 3.14637	Sterimol/B3: 6.66289
Sterimol/B4: 8.28247	Sterimol/L: 17.6073

Surface and Volume Properties
Accessible surface: 682.898	Positive charged surface: 526.423	Negative charged surface: 145.404	Volume: 353.625
Hydrophobic surface: 650.614	Hydrophilic surface: 32.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00734090
CHEMBRIDGE-ZINC02881431