MMsINC Database Search


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

NCID-ZINC01731322

MMsINC code: MMs02354210

Type: Neutral
Formula: C₂₃H₂₆N₆O₅

SMILES:

OC(=O)C(NC(=O)c1ccc(NCc2ccc3nc(nc(N)c3c2CC)N)cc1)CCC(O)=O

InChI:

InChI=1/C23H26N6O5/c1-2-15-13(5-8-16-19(15)20(24)29-23(25)28-16)11-26-14-6-3-12(4-7-14)21(32)27-17(22(33)34)9-10-18(30)31/h3-8,17,26H,2,9-11H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,28,29)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3739 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 466.498 g/mol	logS: -5.26418	SlogP: 2.28287	Reactive groups: 0

Topological Properties
Globularity: 0.0466361	Sterimol/B1: 1.969	Sterimol/B2: 3.55627	Sterimol/B3: 6.80803
Sterimol/B4: 7.08355	Sterimol/L: 21.6754

Surface and Volume Properties
Accessible surface: 762.241	Positive charged surface: 471.092	Negative charged surface: 287.003	Volume: 423.25
Hydrophobic surface: 343.758	Hydrophilic surface: 418.483

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02354211
NCID-ZINC01731322