MMsINC Database Search


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

ASINEX-ZINC04988757

MMsINC code: MMs00424569

Type: Ionized
Formula: C₁₉H₂₈N₅O₂+

SMILES:

O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(C)C)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H27N5O2/c1-13(2)14-4-6-15(7-5-14)20-18(26)16-12-17(25)22-19(21-16)24-10-8-23(3)9-11-24/h4-7,13,16H,8-12H2,1-3H3,(H,20,26)(H,21,22,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4665 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.466 g/mol	logS: -3.53431	SlogP: -0.1767	Reactive groups: 0

Topological Properties
Globularity: 0.0448722	Sterimol/B1: 2.60156	Sterimol/B2: 2.62512	Sterimol/B3: 5.32724
Sterimol/B4: 5.59589	Sterimol/L: 20.6702

Surface and Volume Properties
Accessible surface: 664.731	Positive charged surface: 497.352	Negative charged surface: 167.38	Volume: 362.5
Hydrophobic surface: 459.708	Hydrophilic surface: 205.023

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00424568
ASINEX-ZINC04988757