MMsINC Database Search


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MMsINC code: MMs02361664

Type: Ionized
Formula: C₁₇H₂₁N₂O₂+

SMILES:

O(CCCCOc1ccccc1)c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C17H20N2O2/c18-17(19)14-7-6-10-16(13-14)21-12-5-4-11-20-15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H3,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6917 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -4.11201	SlogP: 1.389	Reactive groups: 0

Topological Properties
Globularity: 0.0125421	Sterimol/B1: 2.86861	Sterimol/B2: 2.88207	Sterimol/B3: 3.14153
Sterimol/B4: 5.80006	Sterimol/L: 20.2133

Surface and Volume Properties
Accessible surface: 596.533	Positive charged surface: 413.716	Negative charged surface: 182.818	Volume: 296.75
Hydrophobic surface: 465.23	Hydrophilic surface: 131.303

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

MMs02361663
NCID-ZINC01749249