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MMsINC code: MMs01319723

Type: Ionized
Formula: C₁₉H₃₂N₃O+

SMILES:

O=C(NC(C)(C)c1ccc(cc1)C(C)=C)NCC[NH+](CC)CC

InChI:

InChI=1/C19H31N3O/c1-7-22(8-2)14-13-20-18(23)21-19(5,6)17-11-9-16(10-12-17)15(3)4/h9-12H,3,7-8,13-14H2,1-2,4-6H3,(H2,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4408 kcal/mol

Physical Properties
Molecular Weight: 318.485 g/mol	logS: -3.98166	SlogP: 2.4902	Reactive groups: 1

Topological Properties
Globularity: 0.0436739	Sterimol/B1: 2.14261	Sterimol/B2: 3.57867	Sterimol/B3: 3.78673
Sterimol/B4: 7.8957	Sterimol/L: 19.3646

Surface and Volume Properties
Accessible surface: 650.905	Positive charged surface: 470.003	Negative charged surface: 180.903	Volume: 358.25
Hydrophobic surface: 489.671	Hydrophilic surface: 161.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01319722
ENAMINE-ZINC03232067