MMsINC Database Search


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MMsINC code: MMs01534928

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

N(Cc1ccccc1)(CCCN)C

InChI:

InChI=1/C11H18N2/c1-13(9-5-8-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3285 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.14946	SlogP: 1.7336	Reactive groups: 0

Topological Properties
Globularity: 0.0786095	Sterimol/B1: 2.19569	Sterimol/B2: 2.62466	Sterimol/B3: 3.78802
Sterimol/B4: 5.21662	Sterimol/L: 14.3361

Surface and Volume Properties
Accessible surface: 424.74	Positive charged surface: 324.063	Negative charged surface: 100.677	Volume: 203.625
Hydrophobic surface: 350.104	Hydrophilic surface: 74.636

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

MMs01534929
ENAMINE-ZINC04207346