MMsINC Database Search


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

MMsINC code: MMs00330398

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)CN1CCCCC1CC)C

InChI:

InChI=1/C17H27N5O2/c1-5-12-9-7-8-10-21(12)11-13-18-15-14(22(13)6-2)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.93495 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -2.00194	SlogP: 2.8421	Reactive groups: 0

Topological Properties
Globularity: 0.109976	Sterimol/B1: 2.40787	Sterimol/B2: 3.65123	Sterimol/B3: 5.08609
Sterimol/B4: 6.10256	Sterimol/L: 15.4649

Surface and Volume Properties
Accessible surface: 573.602	Positive charged surface: 460.591	Negative charged surface: 113.012	Volume: 330.875
Hydrophobic surface: 450.41	Hydrophilic surface: 123.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00330399
ASINEX-ZINC04385773