MMsINC Database Search


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

MMsINC code: MMs00121181

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(NCc1ncccc1)C1CCCCC1

InChI:

InChI=1/C13H18N2O/c16-13(11-6-2-1-3-7-11)15-10-12-8-4-5-9-14-12/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8425 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.28031	SlogP: 2.5445	Reactive groups: 0

Topological Properties
Globularity: 0.0776327	Sterimol/B1: 2.80199	Sterimol/B2: 3.17012	Sterimol/B3: 4.55184
Sterimol/B4: 4.94801	Sterimol/L: 14.4059

Surface and Volume Properties
Accessible surface: 467.137	Positive charged surface: 342.377	Negative charged surface: 124.759	Volume: 226.5
Hydrophobic surface: 410.512	Hydrophilic surface: 56.625

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.