MMsINC Database Search


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

IFLAB-ZINC04062875

MMsINC code: MMs02011452

Type: Ionized
Formula: C₂₁H₂₉N₆O₂+

SMILES:

O=C(NCc1ccncc1)C(=O)NCC(N1CC[NH+](CC1)CC)c1cccnc1

InChI:

InChI=1/C21H28N6O2/c1-2-26-10-12-27(13-11-26)19(18-4-3-7-23-15-18)16-25-21(29)20(28)24-14-17-5-8-22-9-6-17/h3-9,15,19H,2,10-14,16H2,1H3,(H,24,28)(H,25,29)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4935 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -1.20264	SlogP: -0.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0835785	Sterimol/B1: 2.56392	Sterimol/B2: 3.28812	Sterimol/B3: 4.93053
Sterimol/B4: 10.743	Sterimol/L: 18.2561

Surface and Volume Properties
Accessible surface: 714.868	Positive charged surface: 548.252	Negative charged surface: 166.616	Volume: 403.375
Hydrophobic surface: 537.96	Hydrophilic surface: 176.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02011451
IFLAB-ZINC04062875