MMsINC Database Search


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

MMsINC code: MMs01715059

Type: Ionized
Formula: C₁₇H₂₉N₄O+

SMILES:

O=C(NCCC[NH+](C)C)c1cccnc1N1CCCCCC1

InChI:

InChI=1/C17H28N4O/c1-20(2)12-8-11-19-17(22)15-9-7-10-18-16(15)21-13-5-3-4-6-14-21/h7,9-10H,3-6,8,11-14H2,1-2H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0795 kcal/mol

Physical Properties
Molecular Weight: 305.446 g/mol	logS: -1.54273	SlogP: 0.7264	Reactive groups: 0

Topological Properties
Globularity: 0.0720266	Sterimol/B1: 2.93784	Sterimol/B2: 3.65505	Sterimol/B3: 4.46071
Sterimol/B4: 8.2828	Sterimol/L: 15.1419

Surface and Volume Properties
Accessible surface: 585.181	Positive charged surface: 505.629	Negative charged surface: 79.5515	Volume: 330.75
Hydrophobic surface: 474.938	Hydrophilic surface: 110.243

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01715058
ENAMINE-ZINC06941170