MMsINC Database Search


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

MMsINC code: MMs00129903

Type: Neutral
Formula: C₁₈H₂₆N₆O

SMILES:

O=C(N)C1CCN(CC1)C(c1ccccc1)c1nnnn1C(C)(C)C

InChI:

InChI=1/C18H26N6O/c1-18(2,3)24-17(20-21-22-24)15(13-7-5-4-6-8-13)23-11-9-14(10-12-23)16(19)25/h4-8,14-15H,9-12H2,1-3H3,(H2,19,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8793 kcal/mol

Physical Properties
Molecular Weight: 342.447 g/mol	logS: -2.26969	SlogP: 2.1218	Reactive groups: 0

Topological Properties
Globularity: 0.156775	Sterimol/B1: 2.34905	Sterimol/B2: 2.73857	Sterimol/B3: 5.92907
Sterimol/B4: 9.44905	Sterimol/L: 14.0666

Surface and Volume Properties
Accessible surface: 568.495	Positive charged surface: 354.484	Negative charged surface: 181.591	Volume: 337.5
Hydrophobic surface: 402.448	Hydrophilic surface: 166.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00129904
ASINEX-ZINC00413031