MMsINC Database Search


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

MMsINC code: MMs02654565

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)NCC)-c1cc(ccc1)C

InChI:

InChI=1/C17H22N4O2/c1-3-18-17(22)21-10-5-4-9-14(21)16-19-15(20-23-16)13-8-6-7-12(2)11-13/h6-8,11,14H,3-5,9-10H2,1-2H3,(H,18,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2725 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -4.62037	SlogP: 3.39702	Reactive groups: 0

Topological Properties
Globularity: 0.0779589	Sterimol/B1: 2.4972	Sterimol/B2: 3.92718	Sterimol/B3: 4.15232
Sterimol/B4: 9.2901	Sterimol/L: 15.9049

Surface and Volume Properties
Accessible surface: 592.66	Positive charged surface: 408.841	Negative charged surface: 183.819	Volume: 310.375
Hydrophobic surface: 507.539	Hydrophilic surface: 85.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.