MMsINC Database Search


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

MMsINC code: MMs02815547

Type: Neutral
Formula: C₂₀H₂₇N₅O₄

SMILES:

O=C1NC(=O)N=C2N(c3cc(CC)c(cc3N=C12)CC)CCN(CCO)CCO

InChI:

InChI=1/C20H27N5O4/c1-3-13-11-15-16(12-14(13)4-2)25(6-5-24(7-9-26)8-10-27)18-17(21-15)19(28)23-20(29)22-18/h11-12,26-27H,3-10H2,1-2H3,(H,23,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.03 kcal/mol

Physical Properties
Molecular Weight: 401.467 g/mol	logS: -4.416	SlogP: 0.63874	Reactive groups: 0

Topological Properties
Globularity: 0.100371	Sterimol/B1: 3.00184	Sterimol/B2: 4.76382	Sterimol/B3: 5.17263
Sterimol/B4: 8.02217	Sterimol/L: 15.7689

Surface and Volume Properties
Accessible surface: 645.368	Positive charged surface: 454.022	Negative charged surface: 191.347	Volume: 377.25
Hydrophobic surface: 364.744	Hydrophilic surface: 280.624

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs02815548
PUBCHEM-ZINC01589442