MMsINC Database Search


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

MMsINC code: MMs00874619

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O1CCN(CC1)CCCNc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H22N6O/c1-2-5-15(6-3-1)24-18-16(13-22-24)17(20-14-21-18)19-7-4-8-23-9-11-25-12-10-23/h1-3,5-6,13-14H,4,7-12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4693 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -3.55169	SlogP: 1.9497	Reactive groups: 0

Topological Properties
Globularity: 0.0157647	Sterimol/B1: 3.13669	Sterimol/B2: 3.16775	Sterimol/B3: 3.93877
Sterimol/B4: 4.94858	Sterimol/L: 20.9852

Surface and Volume Properties
Accessible surface: 623.324	Positive charged surface: 477.52	Negative charged surface: 139.781	Volume: 331.5
Hydrophobic surface: 526.573	Hydrophilic surface: 96.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00874620
CHEMDIV-ZINC02370554