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MMsINC code: MMs01424503

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

O=C(NCC1CCCCC1)C([NH+]1CCc2c(C1)cccc2)C

InChI:

InChI=1/C19H28N2O/c1-15(19(22)20-13-16-7-3-2-4-8-16)21-12-11-17-9-5-6-10-18(17)14-21/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,20,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0566 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -4.08996	SlogP: 1.97897	Reactive groups: 0

Topological Properties
Globularity: 0.0570076	Sterimol/B1: 1.99935	Sterimol/B2: 4.12637	Sterimol/B3: 4.22555
Sterimol/B4: 5.60781	Sterimol/L: 18.7286

Surface and Volume Properties
Accessible surface: 590.074	Positive charged surface: 443.671	Negative charged surface: 146.403	Volume: 327.875
Hydrophobic surface: 532.459	Hydrophilic surface: 57.615

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

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:

MMs01424502
ENAMINE-ZINC03408999