MMsINC Database Search


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MMsINC code: MMs03847189

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O(CC)c1ccccc1N1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C20H26N2O/c1-2-23-20-11-7-6-10-19(20)22-16-14-21(15-17-22)13-12-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.297 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.56598	SlogP: 3.44997	Reactive groups: 0

Topological Properties
Globularity: 0.0514325	Sterimol/B1: 2.12539	Sterimol/B2: 3.54918	Sterimol/B3: 3.757
Sterimol/B4: 8.87581	Sterimol/L: 17.8848

Surface and Volume Properties
Accessible surface: 619.863	Positive charged surface: 440.53	Negative charged surface: 179.333	Volume: 334.625
Hydrophobic surface: 581.247	Hydrophilic surface: 38.616

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

MMs03847190
PUBCHEM-ZINC06713037