MMsINC Database Search


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

NCID-ZINC01655749

MMsINC code: MMs02294349

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1cc2c(CN(C2)CC)cc1

InChI:

InChI=1/C10H13NO/c1-2-11-6-8-3-4-10(12)5-9(8)7-11/h3-5,12H,2,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4476 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.34399	SlogP: 2.2605	Reactive groups: 0

Topological Properties
Globularity: 0.107309	Sterimol/B1: 2.45831	Sterimol/B2: 3.76121	Sterimol/B3: 4.07945
Sterimol/B4: 4.15766	Sterimol/L: 11.8004

Surface and Volume Properties
Accessible surface: 366.315	Positive charged surface: 266.641	Negative charged surface: 99.6746	Volume: 171.25
Hydrophobic surface: 270.933	Hydrophilic surface: 95.382

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

MMs02294350
NCID-ZINC01655749