MMsINC Database Search


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

MMsINC code: MMs02233674

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N)c1ncc(cc1)CCCC

InChI:

InChI=1/C10H14N2O/c1-2-3-4-8-5-6-9(10(11)13)12-7-8/h5-7H,2-4H2,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2869 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -2.23791	SlogP: 1.52307	Reactive groups: 0

Topological Properties
Globularity: 0.0666928	Sterimol/B1: 2.21797	Sterimol/B2: 3.02158	Sterimol/B3: 4.1513
Sterimol/B4: 4.27061	Sterimol/L: 14.1682

Surface and Volume Properties
Accessible surface: 408.196	Positive charged surface: 285.335	Negative charged surface: 122.861	Volume: 186.875
Hydrophobic surface: 259.624	Hydrophilic surface: 148.572

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.