MMsINC Database Search


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

MMsINC code: MMs00094866

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CCC1CCCC1)c1cccnc1

InChI:

InChI=1/C18H25N3O2/c22-17(8-7-15-4-1-2-5-15)20-10-12-21(13-11-20)18(23)16-6-3-9-19-14-16/h3,6,9,14-15H,1-2,4-5,7-8,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7832 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -3.06549	SlogP: 2.3364	Reactive groups: 0

Topological Properties
Globularity: 0.047955	Sterimol/B1: 2.42238	Sterimol/B2: 3.08923	Sterimol/B3: 3.46639
Sterimol/B4: 7.8166	Sterimol/L: 16.8337

Surface and Volume Properties
Accessible surface: 588.529	Positive charged surface: 459.654	Negative charged surface: 128.875	Volume: 317.25
Hydrophobic surface: 507.515	Hydrophilic surface: 81.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.