MMsINC Database Search


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MMsINC code: MMs00273454

Type: Tautomer
Formula: C₁₀H₁₆N₂

SMILES:

n12c(ccc1)C(NCC2)CCC

InChI:

InChI=1/C10H16N2/c1-2-4-9-10-5-3-7-12(10)8-6-11-9/h3,5,7,9,11H,2,4,6,8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8126 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -0.80857	SlogP: 2.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0862053	Sterimol/B1: 2.5683	Sterimol/B2: 3.476	Sterimol/B3: 4.42324
Sterimol/B4: 4.956	Sterimol/L: 11.916

Surface and Volume Properties
Accessible surface: 382.693	Positive charged surface: 283.887	Negative charged surface: 98.806	Volume: 182.375
Hydrophobic surface: 319.723	Hydrophilic surface: 62.97

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

MMs00273453
ASINEX-ZINC02495726