MMsINC Database Search


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

MMsINC code: MMs03762037

Type: Neutral
Formula: C₁₀H₁₆N₂O

SMILES:

Oc1ccccc1CNCC(N)C

InChI:

InChI=1/C10H16N2O/c1-8(11)6-12-7-9-4-2-3-5-10(9)13/h2-5,8,12-13H,6-7,11H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0767 kcal/mol

Physical Properties
Molecular Weight: 180.251 g/mol	logS: -0.782	SlogP: 1.0954	Reactive groups: 0

Topological Properties
Globularity: 0.0990234	Sterimol/B1: 3.15714	Sterimol/B2: 3.3412	Sterimol/B3: 3.93683
Sterimol/B4: 4.04612	Sterimol/L: 13.3796

Surface and Volume Properties
Accessible surface: 420.933	Positive charged surface: 293.607	Negative charged surface: 127.326	Volume: 192.125
Hydrophobic surface: 292.109	Hydrophilic surface: 128.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03762038
PUBCHEM-ZINC06487215