MMsINC Database Search


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

MMsINC code: MMs00845797

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

o1cccc1CN(C(CC)(C(=O)NC1CCCCC1)C)C(=O)C

InChI:

InChI=1/C18H28N2O3/c1-4-18(3,17(22)19-15-9-6-5-7-10-15)20(14(2)21)13-16-11-8-12-23-16/h8,11-12,15H,4-7,9-10,13H2,1-3H3,(H,19,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.209 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.68385	SlogP: 3.5121	Reactive groups: 0

Topological Properties
Globularity: 0.167117	Sterimol/B1: 2.55682	Sterimol/B2: 4.89919	Sterimol/B3: 5.8083
Sterimol/B4: 6.59961	Sterimol/L: 14.1792

Surface and Volume Properties
Accessible surface: 530.791	Positive charged surface: 358.303	Negative charged surface: 172.488	Volume: 322.5
Hydrophobic surface: 455.113	Hydrophilic surface: 75.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.