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ASINEX-ZINC04384244

MMsINC code: MMs00328841

Type: Tautomer
Formula: C₉H₁₄N₂

SMILES:

n12c(ccc1)C(NCC2)CC

InChI:

InChI=1/C9H14N2/c1-2-8-9-4-3-6-11(9)7-5-10-8/h3-4,6,8,10H,2,5,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9539 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -0.29335	SlogP: 1.9043	Reactive groups: 0

Topological Properties
Globularity: 0.106087	Sterimol/B1: 2.84086	Sterimol/B2: 3.02978	Sterimol/B3: 4.24046
Sterimol/B4: 4.84339	Sterimol/L: 10.7232

Surface and Volume Properties
Accessible surface: 352.248	Positive charged surface: 257.921	Negative charged surface: 94.3272	Volume: 164.375
Hydrophobic surface: 289.827	Hydrophilic surface: 62.421

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:

MMs00328840
ASINEX-ZINC04384244