MMsINC Database Search


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MMsINC code: MMs01893972

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O1CCOc2c(NCCCCCNc3c(OCC1)cccc3)cccc2

InChI:

InChI=1/C21H28N2O3/c1-6-12-22-18-8-2-4-10-20(18)25-16-14-24-15-17-26-21-11-5-3-9-19(21)23-13-7-1/h2-5,8-11,22-23H,1,6-7,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.466 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -3.76969	SlogP: 4.1687	Reactive groups: 0

Topological Properties
Globularity: 0.0500266	Sterimol/B1: 2.11252	Sterimol/B2: 4.33984	Sterimol/B3: 5.05237
Sterimol/B4: 6.49251	Sterimol/L: 17.1362

Surface and Volume Properties
Accessible surface: 611.731	Positive charged surface: 450.369	Negative charged surface: 161.361	Volume: 365.25
Hydrophobic surface: 579.589	Hydrophilic surface: 32.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.