MMsINC Database Search


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

MMsINC code: MMs03241581

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1nccc(c1)C)C(C)C

InChI:

InChI=1/C10H14N2O/c1-7(2)10(13)12-9-6-8(3)4-5-11-9/h4-7H,1-3H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7578 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.52491	SlogP: 1.98452	Reactive groups: 0

Topological Properties
Globularity: 0.0370261	Sterimol/B1: 2.53982	Sterimol/B2: 2.72265	Sterimol/B3: 3.28621
Sterimol/B4: 5.51983	Sterimol/L: 13.1422

Surface and Volume Properties
Accessible surface: 405.19	Positive charged surface: 282.857	Negative charged surface: 122.334	Volume: 187.5
Hydrophobic surface: 315.031	Hydrophilic surface: 90.159

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.