MMsINC Database Search


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

MMsINC code: MMs01080860

Type: Ionized
Formula: C₁₈H₂₇N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)C(C(=O)NCC[NH+](CC)CC)C)C

InChI:

InChI=1/C18H26N4O2/c1-5-22(6-2)12-11-19-17(23)13(3)16-14-9-7-8-10-15(14)18(24)21(4)20-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,19,23)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4781 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -2.86964	SlogP: 0.1533	Reactive groups: 0

Topological Properties
Globularity: 0.0496305	Sterimol/B1: 2.49185	Sterimol/B2: 3.85795	Sterimol/B3: 4.71222
Sterimol/B4: 6.33552	Sterimol/L: 17.3121

Surface and Volume Properties
Accessible surface: 622.755	Positive charged surface: 447.088	Negative charged surface: 175.667	Volume: 342.75
Hydrophobic surface: 472.95	Hydrophilic surface: 149.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01080859
CHEMSTAR-ZINC02298936