MMsINC Database Search


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MMsINC code: MMs02486270

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC[NH+](C(C(O)c1ccccc1)c1ccccc1)CC)CC

InChI:

InChI=1/C20H27NO2/c1-3-21(15-16-23-4-2)19(17-11-7-5-8-12-17)20(22)18-13-9-6-10-14-18/h5-14,19-20,22H,3-4,15-16H2,1-2H3/p+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.605 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.59436	SlogP: 2.5936	Reactive groups: 0

Topological Properties
Globularity: 0.262421	Sterimol/B1: 2.48059	Sterimol/B2: 4.19349	Sterimol/B3: 4.94317
Sterimol/B4: 9.51607	Sterimol/L: 14.2783

Surface and Volume Properties
Accessible surface: 574.577	Positive charged surface: 410.174	Negative charged surface: 164.403	Volume: 346.625
Hydrophobic surface: 497.928	Hydrophilic surface: 76.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02486269
NCID-ZINC05699558