MMsINC Database Search


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

MMsINC code: MMs02482951

Type: Neutral
Formula: C₂₁H₃₄N₄O₅

SMILES:

O(CC)c1c(OCC)c2ncnc(NCCCN(CCO)CCO)c2cc1OCC

InChI:

InChI=1/C21H34N4O5/c1-4-28-17-14-16-18(20(30-6-3)19(17)29-5-2)23-15-24-21(16)22-8-7-9-25(10-12-26)11-13-27/h14-15,26-27H,4-13H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.967 kcal/mol

Physical Properties
Molecular Weight: 422.526 g/mol	logS: -3.06949	SlogP: 1.9145	Reactive groups: 0

Topological Properties
Globularity: 0.046305	Sterimol/B1: 2.05325	Sterimol/B2: 3.38535	Sterimol/B3: 4.95502
Sterimol/B4: 10.8051	Sterimol/L: 19.1748

Surface and Volume Properties
Accessible surface: 786.911	Positive charged surface: 649.231	Negative charged surface: 131.152	Volume: 418
Hydrophobic surface: 541.85	Hydrophilic surface: 245.061

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02482952
NCID-ZINC05648436