MMsINC Database Search


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

MMsINC code: MMs00330401

Type: Ionized
Formula: C₁₇H₂₈N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)C[NH+]1CCCCC1CC)C

InChI:

InChI=1/C17H27N5O2/c1-5-12-9-7-8-10-21(12)11-13-18-15-14(22(13)6-2)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.8676 kcal/mol

Physical Properties
Molecular Weight: 334.444 g/mol	logS: -1.97755	SlogP: 1.425	Reactive groups: 0

Topological Properties
Globularity: 0.0874881	Sterimol/B1: 3.35895	Sterimol/B2: 4.0998	Sterimol/B3: 4.2772
Sterimol/B4: 6.76789	Sterimol/L: 15.5001

Surface and Volume Properties
Accessible surface: 590.177	Positive charged surface: 478.039	Negative charged surface: 112.138	Volume: 335.5
Hydrophobic surface: 457.463	Hydrophilic surface: 132.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00330400
ASINEX-ZINC04385774