MMsINC Database Search


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

MMsINC code: MMs03031492

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

NC(CCC)(CN)c1ccccc1

InChI:

InChI=1/C11H18N2/c1-2-8-11(13,9-12)10-6-4-3-5-7-10/h3-7H,2,8-9,12-13H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.309 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.78536	SlogP: 1.9109	Reactive groups: 0

Topological Properties
Globularity: 0.167736	Sterimol/B1: 3.04022	Sterimol/B2: 3.45577	Sterimol/B3: 3.50681
Sterimol/B4: 5.70945	Sterimol/L: 12.3755

Surface and Volume Properties
Accessible surface: 397.379	Positive charged surface: 281.534	Negative charged surface: 115.845	Volume: 198.5
Hydrophobic surface: 286.175	Hydrophilic surface: 111.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03031493
PUBCHEM-ZINC03641755