MMsINC Database Search


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

MMsINC code: MMs01651711

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OC(=O)CNC(N)Cc1ccccc1

InChI:

InChI=1/C10H14N2O2/c11-9(12-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7,11H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5455 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.75478	SlogP: 0.18807	Reactive groups: 0

Topological Properties
Globularity: 0.0631178	Sterimol/B1: 2.59365	Sterimol/B2: 3.55597	Sterimol/B3: 3.56831
Sterimol/B4: 4.13118	Sterimol/L: 14.2886

Surface and Volume Properties
Accessible surface: 418.582	Positive charged surface: 264.645	Negative charged surface: 153.937	Volume: 193.5
Hydrophobic surface: 257.846	Hydrophilic surface: 160.736

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.