MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01063074

Type: Ionized
Formula: C₁₆H₂₅N₄O₂+

SMILES:

O=C1Nc2cc(ccc2N(C1)C)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C16H24N4O2/c1-4-20(5-2)9-8-17-16(22)12-6-7-14-13(10-12)18-15(21)11-19(14)3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,22)(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9446 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -2.33727	SlogP: -0.2706	Reactive groups: 0

Topological Properties
Globularity: 0.0396361	Sterimol/B1: 2.31911	Sterimol/B2: 2.63812	Sterimol/B3: 4.48632
Sterimol/B4: 6.3315	Sterimol/L: 17.4189

Surface and Volume Properties
Accessible surface: 586.559	Positive charged surface: 448.549	Negative charged surface: 138.01	Volume: 314.25
Hydrophobic surface: 411.811	Hydrophilic surface: 174.748

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:

MMs01063073
CHEMDIV-ZINC06920023