MMsINC Database Search


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

MMsINC code: MMs02288250

Type: Neutral
Formula: C₁₈H₂₄N₆O₂

SMILES:

O(CCO)Cn1c2nc(nc(N)c2nc1)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H24N6O2/c1-2-3-4-13-5-7-14(8-6-13)21-18-22-16(19)15-17(23-18)24(11-20-15)12-26-10-9-25/h5-8,11,25H,2-4,9-10,12H2,1H3,(H3,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8997 kcal/mol

Physical Properties
Molecular Weight: 356.43 g/mol	logS: -5.28533	SlogP: 2.72747	Reactive groups: 0

Topological Properties
Globularity: 0.0269867	Sterimol/B1: 2.44944	Sterimol/B2: 2.99816	Sterimol/B3: 5.02124
Sterimol/B4: 6.30643	Sterimol/L: 22.3814

Surface and Volume Properties
Accessible surface: 675.423	Positive charged surface: 523.371	Negative charged surface: 152.052	Volume: 345.375
Hydrophobic surface: 452.59	Hydrophilic surface: 222.833

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.