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MMsINC code: MMs03714832

Type: Ionized
Formula: C₁₆H₃₅N₄O₂+

SMILES:

O=C(NC(C)C)C(NCC[NH2+]C(CC)C(=O)NC(C)C)CC

InChI:

InChI=1/C16H34N4O2/c1-7-13(15(21)19-11(3)4)17-9-10-18-14(8-2)16(22)20-12(5)6/h11-14,17-18H,7-10H2,1-6H3,(H,19,21)(H,20,22)/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6091 kcal/mol

Physical Properties
Molecular Weight: 315.482 g/mol	logS: -1.81197	SlogP: -0.2542	Reactive groups: 0

Topological Properties
Globularity: 0.0476105	Sterimol/B1: 2.80292	Sterimol/B2: 2.94255	Sterimol/B3: 4.62546
Sterimol/B4: 7.51011	Sterimol/L: 19.2669

Surface and Volume Properties
Accessible surface: 670.572	Positive charged surface: 498.719	Negative charged surface: 171.853	Volume: 351.5
Hydrophobic surface: 452.864	Hydrophilic surface: 217.708

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03714831
PUBCHEM-ZINC06411635