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MMsINC code: MMs02843805

Type: Ionized
Formula: C₁₆H₂₄N₃O₂+

SMILES:

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

InChI:

InChI=1/C16H23N3O2/c1-4-15(20)18-14-9-7-13(8-10-14)16(21)17-11-12-19(5-2)6-3/h4,7-10H,1,5-6,11-12H2,2-3H3,(H,17,21)(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4013 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.75725	SlogP: 0.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0278328	Sterimol/B1: 2.24939	Sterimol/B2: 3.00551	Sterimol/B3: 3.78932
Sterimol/B4: 6.06589	Sterimol/L: 20.1786

Surface and Volume Properties
Accessible surface: 591.437	Positive charged surface: 395.803	Negative charged surface: 195.634	Volume: 311.375
Hydrophobic surface: 408.297	Hydrophilic surface: 183.14

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

MMs02843804
PUBCHEM-ZINC02001725