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MMsINC code: MMs02083271

Type: Ionized
Formula: C₁₆H₂₇N₄O₂+

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C16H26N4O2/c1-5-20(6-2)12-11-17-15(21)16(22)18-13-7-9-14(10-8-13)19(3)4/h7-10H,5-6,11-12H2,1-4H3,(H,17,21)(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4296 kcal/mol

Physical Properties
Molecular Weight: 307.418 g/mol	logS: -2.21487	SlogP: -0.268	Reactive groups: 0

Topological Properties
Globularity: 0.0296929	Sterimol/B1: 2.11358	Sterimol/B2: 2.52613	Sterimol/B3: 4.50043
Sterimol/B4: 6.2477	Sterimol/L: 19.6897

Surface and Volume Properties
Accessible surface: 625.214	Positive charged surface: 481.208	Negative charged surface: 144.006	Volume: 324.875
Hydrophobic surface: 470.625	Hydrophilic surface: 154.589

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

search links for this molecule:

Parent related molecule:

MMs02083270
IFLAB-ZINC05251553