MMsINC Database Search


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

MMsINC code: MMs02086781

Type: Neutral
Formula: C₁₈H₂₉N₃O₃

SMILES:

OC(=O)C(NCCCCCCN)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H29N3O3/c1-2-14-7-9-15(10-8-14)21-17(22)13-16(18(23)24)20-12-6-4-3-5-11-19/h7-10,16,20H,2-6,11-13,19H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3369 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -2.71925	SlogP: 2.13947	Reactive groups: 0

Topological Properties
Globularity: 0.0273946	Sterimol/B1: 2.2125	Sterimol/B2: 2.42987	Sterimol/B3: 3.54632
Sterimol/B4: 11.3336	Sterimol/L: 18.2712

Surface and Volume Properties
Accessible surface: 675.202	Positive charged surface: 498.995	Negative charged surface: 176.207	Volume: 346.625
Hydrophobic surface: 453.4	Hydrophilic surface: 221.802

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02086782
IFLAB-ZINC05257715