MMsINC Database Search


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

MMsINC code: MMs01143802

Type: Neutral
Formula: C₁₈H₂₉N₃O₃

SMILES:

o1cc(cc1)C(=O)N(C(C)C)CCC(=O)NCCN1CCCCC1

InChI:

InChI=1/C18H29N3O3/c1-15(2)21(18(23)16-7-13-24-14-16)11-6-17(22)19-8-12-20-9-4-3-5-10-20/h7,13-15H,3-6,8-12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8755 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -2.38462	SlogP: 2.1224	Reactive groups: 0

Topological Properties
Globularity: 0.0497371	Sterimol/B1: 2.45212	Sterimol/B2: 2.71243	Sterimol/B3: 4.36589
Sterimol/B4: 8.76935	Sterimol/L: 17.7706

Surface and Volume Properties
Accessible surface: 625.606	Positive charged surface: 437.861	Negative charged surface: 187.746	Volume: 342.125
Hydrophobic surface: 509.131	Hydrophilic surface: 116.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01143803
COMGENEX-ZINC04513345