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MMsINC code: MMs00911816

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

O=C(NC1CCCC1)C([NH+]1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C19H28N2O/c1-15-8-7-13-21(14-15)18(16-9-3-2-4-10-16)19(22)20-17-11-5-6-12-17/h2-4,9-10,15,17-18H,5-8,11-14H2,1H3,(H,20,22)/p+1/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2784 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -3.31635	SlogP: 2.1968	Reactive groups: 0

Topological Properties
Globularity: 0.127578	Sterimol/B1: 1.99521	Sterimol/B2: 3.66319	Sterimol/B3: 3.73295
Sterimol/B4: 11.1923	Sterimol/L: 13.9268

Surface and Volume Properties
Accessible surface: 586.202	Positive charged surface: 431.325	Negative charged surface: 154.877	Volume: 329.625
Hydrophobic surface: 536.516	Hydrophilic surface: 49.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00911815
CHEMDIV-ZINC03625673