MMsINC Database Search


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MMsINC code: MMs01529989

Type: Tautomer
Formula: C₁₂H₁₈N₂

SMILES:

N(Cc1ccc(N2CCCC2)cc1)C

InChI:

InChI=1/C12H18N2/c1-13-10-11-4-6-12(7-5-11)14-8-2-3-9-14/h4-7,13H,2-3,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7975 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.60517	SlogP: 2.2726	Reactive groups: 0

Topological Properties
Globularity: 0.040991	Sterimol/B1: 2.52728	Sterimol/B2: 3.34755	Sterimol/B3: 3.56307
Sterimol/B4: 3.69446	Sterimol/L: 14.0631

Surface and Volume Properties
Accessible surface: 431.828	Positive charged surface: 341.491	Negative charged surface: 90.3366	Volume: 210.125
Hydrophobic surface: 384.609	Hydrophilic surface: 47.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs01529988
ENAMINE-ZINC03888946