MMsINC Database Search


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MMsINC code: MMs03144944

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O(CCNc1ccc(cc1)C)CCOCCNc1ccc(cc1)C

InChI:

InChI=1/C20H28N2O2/c1-17-3-7-19(8-4-17)21-11-13-23-15-16-24-14-12-22-20-9-5-18(2)6-10-20/h3-10,21-22H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2321 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.00526	SlogP: 3.86064	Reactive groups: 0

Topological Properties
Globularity: 0.0731738	Sterimol/B1: 2.44588	Sterimol/B2: 3.48523	Sterimol/B3: 4.84629
Sterimol/B4: 8.86149	Sterimol/L: 20.0583

Surface and Volume Properties
Accessible surface: 702.762	Positive charged surface: 507.746	Negative charged surface: 195.017	Volume: 351.625
Hydrophobic surface: 657.57	Hydrophilic surface: 45.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.