MMsINC Database Search


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

MMsINC code: MMs01904152

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(CN1CCCCC1C)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C18H24N2O/c1-12-7-8-15-16(10-12)19-14(3)18(15)17(21)11-20-9-5-4-6-13(20)2/h7-8,10,13,19H,4-6,9,11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2047 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.74625	SlogP: 3.84184	Reactive groups: 0

Topological Properties
Globularity: 0.0452727	Sterimol/B1: 3.20214	Sterimol/B2: 3.22354	Sterimol/B3: 3.41725
Sterimol/B4: 7.35044	Sterimol/L: 16.2268

Surface and Volume Properties
Accessible surface: 551.236	Positive charged surface: 363.109	Negative charged surface: 182.379	Volume: 300.5
Hydrophobic surface: 481.131	Hydrophilic surface: 70.105

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

MMs01904153
IBS-ZINC04871566