MMsINC Database Search


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MMsINC code: MMs03212195

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

O(CC[NH+](C)C)c1ccccc1\C=C\c1ncccc1

InChI:

InChI=1/C17H20N2O/c1-19(2)13-14-20-17-9-4-3-7-15(17)10-11-16-8-5-6-12-18-16/h3-12H,13-14H2,1-2H3/p+1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0533 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -2.45082	SlogP: 1.7753	Reactive groups: 0

Topological Properties
Globularity: 0.0998152	Sterimol/B1: 2.13123	Sterimol/B2: 3.65943	Sterimol/B3: 4.82024
Sterimol/B4: 6.80569	Sterimol/L: 14.355

Surface and Volume Properties
Accessible surface: 508.286	Positive charged surface: 372.085	Negative charged surface: 136.202	Volume: 294.375
Hydrophobic surface: 458.766	Hydrophilic surface: 49.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03212194
PUBCHEM-ZINC05140455