MMsINC Database Search


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

MMsINC code: MMs01080862

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5341 kcal/mol

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

Topological Properties
Globularity: 0.127948	Sterimol/B1: 2.70301	Sterimol/B2: 3.23419	Sterimol/B3: 6.25754
Sterimol/B4: 7.64985	Sterimol/L: 15.0429

Surface and Volume Properties
Accessible surface: 624.879	Positive charged surface: 453.363	Negative charged surface: 171.516	Volume: 345
Hydrophobic surface: 484.44	Hydrophilic surface: 140.439

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:

MMs01080861
CHEMSTAR-ZINC02298937