MMsINC Database Search


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

MMsINC code: MMs03470844

Type: Neutral
Formula: C₁₅H₂₄N₂O₂

SMILES:

O(CC(O)C(N)CC1CCCCC1)c1ccncc1

InChI:

InChI=1/C15H24N2O2/c16-14(10-12-4-2-1-3-5-12)15(18)11-19-13-6-8-17-9-7-13/h6-9,12,14-15,18H,1-5,10-11,16H2/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9098 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -2.66898	SlogP: 2.119	Reactive groups: 0

Topological Properties
Globularity: 0.0525161	Sterimol/B1: 2.40251	Sterimol/B2: 3.2801	Sterimol/B3: 4.44845
Sterimol/B4: 4.81601	Sterimol/L: 17.0998

Surface and Volume Properties
Accessible surface: 524.766	Positive charged surface: 406.878	Negative charged surface: 117.888	Volume: 275.125
Hydrophobic surface: 428.238	Hydrophilic surface: 96.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03470845
PUBCHEM-ZINC05975173