MMsINC Database Search


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MMsINC code: MMs00289494

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CCCCn1c2c(nc1CCCO)cccc2)c1ccccc1C

InChI:

InChI=1/C21H26N2O2/c1-17-9-2-5-12-20(17)25-16-7-6-14-23-19-11-4-3-10-18(19)22-21(23)13-8-15-24/h2-5,9-12,24H,6-8,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0896 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.9734	SlogP: 4.39519	Reactive groups: 0

Topological Properties
Globularity: 0.0994148	Sterimol/B1: 1.969	Sterimol/B2: 5.48448	Sterimol/B3: 6.80053
Sterimol/B4: 7.55802	Sterimol/L: 17.3651

Surface and Volume Properties
Accessible surface: 655.989	Positive charged surface: 440.394	Negative charged surface: 215.595	Volume: 354.625
Hydrophobic surface: 577.727	Hydrophilic surface: 78.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.