MMsINC Database Search


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MMsINC code: MMs02293206

Type: Ionized
Formula: C₁₅H₁₉N₂O₂+

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)CC[NH+]1CCCC1

InChI:

InChI=1/C15H18N2O2/c18-15(19-10-9-17-7-3-4-8-17)14-11-12-5-1-2-6-13(12)16-14/h1-2,5-6,11,16H,3-4,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1919 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -2.63531	SlogP: 1.0034	Reactive groups: 0

Topological Properties
Globularity: 0.0988029	Sterimol/B1: 3.31906	Sterimol/B2: 3.51943	Sterimol/B3: 4.15473
Sterimol/B4: 5.8819	Sterimol/L: 15.0863

Surface and Volume Properties
Accessible surface: 511.702	Positive charged surface: 351.977	Negative charged surface: 154.719	Volume: 262.875
Hydrophobic surface: 429.289	Hydrophilic surface: 82.413

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

search links for this molecule:

Parent related molecule:

MMs02293205
NCID-ZINC01654518