MMsINC Database Search


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

ASINEX-ZINC04375120

MMsINC code: MMs00328064

Type: Ionized
Formula: C₁₈H₂₇N₆O+

SMILES:

O=C(N)C1CC[NH+](CC1)C(CCC)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C18H26N6O/c1-2-6-16(23-11-9-15(10-12-23)17(19)25)18-20-21-22-24(18)13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H2,19,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8442 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.455 g/mol	logS: -2.30787	SlogP: 0.7047	Reactive groups: 0

Topological Properties
Globularity: 0.149078	Sterimol/B1: 2.333	Sterimol/B2: 4.38242	Sterimol/B3: 4.8115
Sterimol/B4: 8.61067	Sterimol/L: 15.9851

Surface and Volume Properties
Accessible surface: 590.573	Positive charged surface: 386.1	Negative charged surface: 170.118	Volume: 347.375
Hydrophobic surface: 415.291	Hydrophilic surface: 175.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00328063
ASINEX-ZINC04375120