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MMsINC code: MMs02387172

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

OC1(CC[NH+](CC1CCC(=O)N1CCCC1)C)c1ccccc1

InChI:

InChI=1/C19H28N2O2/c1-20-14-11-19(23,16-7-3-2-4-8-16)17(15-20)9-10-18(22)21-12-5-6-13-21/h2-4,7-8,17,23H,5-6,9-15H2,1H3/p+1/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1485 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -2.15899	SlogP: 1.1229	Reactive groups: 0

Topological Properties
Globularity: 0.125905	Sterimol/B1: 1.969	Sterimol/B2: 3.64662	Sterimol/B3: 3.83819
Sterimol/B4: 11.1056	Sterimol/L: 14.0135

Surface and Volume Properties
Accessible surface: 596.426	Positive charged surface: 466.857	Negative charged surface: 129.569	Volume: 339.125
Hydrophobic surface: 494.725	Hydrophilic surface: 101.701

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

search links for this molecule:

Parent related molecule:

MMs02387171
NCID-ZINC04429005