MMsINC Database Search


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MMsINC code: MMs00259658

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(CCc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H25NO2/c1-16(12-13-17-8-4-2-5-9-17)20-14-18(21)15-22-19-10-6-3-7-11-19/h2-11,16,18,20-21H,12-15H2,1H3/p+1/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1406 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -3.33362	SlogP: 2.01097	Reactive groups: 0

Topological Properties
Globularity: 0.0342031	Sterimol/B1: 2.27165	Sterimol/B2: 2.4506	Sterimol/B3: 4.52231
Sterimol/B4: 7.10444	Sterimol/L: 20.7224

Surface and Volume Properties
Accessible surface: 630.381	Positive charged surface: 413.992	Negative charged surface: 216.389	Volume: 327.875
Hydrophobic surface: 561.881	Hydrophilic surface: 68.5

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

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Parent related molecule:

MMs00259657
ASINEX-ZINC01901930