MMsINC Database Search


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MMsINC code: MMs02302534

Type: Ionized
Formula: C₂₀H₂₈NO₃+

SMILES:

O(CCOCC)c1ccccc1C([NH2+]CCO)Cc1ccccc1

InChI:

InChI=1/C20H27NO3/c1-2-23-14-15-24-20-11-7-6-10-18(20)19(21-12-13-22)16-17-8-4-3-5-9-17/h3-11,19,21-22H,2,12-16H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3687 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -3.24805	SlogP: 2.03687	Reactive groups: 0

Topological Properties
Globularity: 0.240607	Sterimol/B1: 3.32443	Sterimol/B2: 4.54715	Sterimol/B3: 5.19796
Sterimol/B4: 9.64593	Sterimol/L: 13.0781

Surface and Volume Properties
Accessible surface: 611.087	Positive charged surface: 454.956	Negative charged surface: 156.131	Volume: 353.25
Hydrophobic surface: 538.013	Hydrophilic surface: 73.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02302533
NCID-ZINC01666332