MMsINC Database Search


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

MMsINC code: MMs01419927

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NC1CCC(CC1)C

InChI:

InChI=1/C18H26N2O3/c1-13-4-8-15(9-5-13)19-17(21)12-23-18(22)14-6-10-16(11-7-14)20(2)3/h6-7,10-11,13,15H,4-5,8-9,12H2,1-3H3,(H,19,21)/t13-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3931 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.85295	SlogP: 2.6043	Reactive groups: 0

Topological Properties
Globularity: 0.0342703	Sterimol/B1: 2.61637	Sterimol/B2: 3.10561	Sterimol/B3: 5.12535
Sterimol/B4: 5.2908	Sterimol/L: 19.5894

Surface and Volume Properties
Accessible surface: 611.768	Positive charged surface: 456.987	Negative charged surface: 154.781	Volume: 322.5
Hydrophobic surface: 516.979	Hydrophilic surface: 94.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.