MMsINC Database Search


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

MMsINC code: MMs00132800

Type: Neutral
Formula: C₁₇H₂₃N₅O

SMILES:

O=C(NC1CCCCC1C)Cn1nc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C17H23N5O/c1-12-7-9-14(10-8-12)17-19-21-22(20-17)11-16(23)18-15-6-4-3-5-13(15)2/h7-10,13,15H,3-6,11H2,1-2H3,(H,18,23)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9365 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -4.23453	SlogP: 2.60982	Reactive groups: 0

Topological Properties
Globularity: 0.0358041	Sterimol/B1: 3.05728	Sterimol/B2: 3.49773	Sterimol/B3: 3.72772
Sterimol/B4: 5.97885	Sterimol/L: 18.5924

Surface and Volume Properties
Accessible surface: 605.297	Positive charged surface: 390.156	Negative charged surface: 215.141	Volume: 310.875
Hydrophobic surface: 486.869	Hydrophilic surface: 118.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.