MMsINC Database Search


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MMsINC code: MMs00001536

Type: Tautomer
Formula: C₁₁H₁₆N₂

SMILES:

n1c(cccc1C)CC1NCCC1

InChI:

InChI=1/C11H16N2/c1-9-4-2-5-11(13-9)8-10-6-3-7-12-10/h2,4-5,10,12H,3,6-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1483 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -0.9474	SlogP: 1.68449	Reactive groups: 0

Topological Properties
Globularity: 0.0614371	Sterimol/B1: 2.10958	Sterimol/B2: 2.91884	Sterimol/B3: 3.1002
Sterimol/B4: 6.57964	Sterimol/L: 11.9269

Surface and Volume Properties
Accessible surface: 404.604	Positive charged surface: 294.571	Negative charged surface: 110.033	Volume: 194.125
Hydrophobic surface: 389.886	Hydrophilic surface: 14.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00001535
ACDBLOCKS-ZINC03732479