MMsINC Database Search


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

MMsINC code: MMs00161933

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)CC1CCC=CC1)c1cccnc1

InChI:

InChI=1/C17H23N3O/c21-17(16-7-4-8-18-13-16)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7898 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -1.22366	SlogP: 2.1957	Reactive groups: 0

Topological Properties
Globularity: 0.0957257	Sterimol/B1: 2.40681	Sterimol/B2: 3.56965	Sterimol/B3: 4.20458
Sterimol/B4: 6.99497	Sterimol/L: 15.0156

Surface and Volume Properties
Accessible surface: 540.421	Positive charged surface: 418.769	Negative charged surface: 121.651	Volume: 293.5
Hydrophobic surface: 458.85	Hydrophilic surface: 81.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00161934
ASINEX-ZINC00783023