MMsINC Database Search


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

MMsINC code: MMs03427205

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C(=O)c1c(C)c([nH]c1C)\C=C/1\N=C(C)C(CC)=C\1C)CC

InChI:

InChI=1/C18H24N2O2/c1-7-14-10(3)15(19-12(14)5)9-16-11(4)17(13(6)20-16)18(21)22-8-2/h9,20H,7-8H2,1-6H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6994 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.34601	SlogP: 4.35014	Reactive groups: 0

Topological Properties
Globularity: 0.0476688	Sterimol/B1: 2.23777	Sterimol/B2: 4.47434	Sterimol/B3: 4.9052
Sterimol/B4: 4.96381	Sterimol/L: 18.1573

Surface and Volume Properties
Accessible surface: 612.208	Positive charged surface: 389.113	Negative charged surface: 223.094	Volume: 317
Hydrophobic surface: 508.887	Hydrophilic surface: 103.321

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

MMs03427206
PUBCHEM-ZINC05882814