MMsINC Database Search


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MMsINC code: MMs01252424

Type: Ionized
Formula: C₁₉H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C([NH+](C)C)CNCC(O)c1ccccc1

InChI:

InChI=1/C19H26N2O2/c1-21(2)18(15-9-11-17(23-3)12-10-15)13-20-14-19(22)16-7-5-4-6-8-16/h4-12,18-20,22H,13-14H2,1-3H3/p+1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2447 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -2.61462	SlogP: 1.395	Reactive groups: 0

Topological Properties
Globularity: 0.0763657	Sterimol/B1: 1.97924	Sterimol/B2: 3.7303	Sterimol/B3: 5.50522
Sterimol/B4: 7.18178	Sterimol/L: 18.5718

Surface and Volume Properties
Accessible surface: 624.074	Positive charged surface: 467.943	Negative charged surface: 156.13	Volume: 341.5
Hydrophobic surface: 529.177	Hydrophilic surface: 94.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01252423
ENAMINE-ZINC02616047