MMsINC Database Search


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

MMsINC code: MMs01868938

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CCN1CCCCC1

InChI:

InChI=1/C18H22N4O/c1-13-5-6-14-15(11-13)20-17-16(14)19-12-22(18(17)23)10-9-21-7-3-2-4-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9214 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.55052	SlogP: 3.07782	Reactive groups: 0

Topological Properties
Globularity: 0.0313072	Sterimol/B1: 2.94081	Sterimol/B2: 3.12419	Sterimol/B3: 3.61211
Sterimol/B4: 4.62153	Sterimol/L: 19.0865

Surface and Volume Properties
Accessible surface: 577.547	Positive charged surface: 409.31	Negative charged surface: 163.475	Volume: 309.125
Hydrophobic surface: 478.123	Hydrophilic surface: 99.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01868939
IBS-ZINC02453609