MMsINC Database Search


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

MMsINC code: MMs01251914

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(N)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C14H14N2O/c15-14(17)13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8525 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.31435	SlogP: 2.21244	Reactive groups: 0

Topological Properties
Globularity: 0.0657056	Sterimol/B1: 3.04594	Sterimol/B2: 3.09248	Sterimol/B3: 4.53551
Sterimol/B4: 5.51614	Sterimol/L: 12.1785

Surface and Volume Properties
Accessible surface: 428.982	Positive charged surface: 272.256	Negative charged surface: 151.759	Volume: 222.125
Hydrophobic surface: 323.67	Hydrophilic surface: 105.312

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.