MMsINC Database Search


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

MMsINC code: MMs03189998

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

N(Cc1ccc(cc1)CC)CCN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5812 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.80588	SlogP: 1.56367	Reactive groups: 0

Topological Properties
Globularity: 0.0555641	Sterimol/B1: 2.95509	Sterimol/B2: 3.33721	Sterimol/B3: 3.58974
Sterimol/B4: 3.67917	Sterimol/L: 15.5874

Surface and Volume Properties
Accessible surface: 441.43	Positive charged surface: 330.545	Negative charged surface: 110.885	Volume: 204.375
Hydrophobic surface: 328.4	Hydrophilic surface: 113.03

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03189999
PUBCHEM-ZINC05019472