MMsINC Database Search


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MMsINC code: MMs02869809

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

N\1c2c(CC/C/1=N\CCCC)cccc2

InChI:

InChI=1/C13H18N2/c1-2-3-10-14-13-9-8-11-6-4-5-7-12(11)15-13/h4-7H,2-3,8-10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.56 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.79173	SlogP: 3.24327	Reactive groups: 0

Topological Properties
Globularity: 0.082383	Sterimol/B1: 2.28572	Sterimol/B2: 3.21903	Sterimol/B3: 4.68219
Sterimol/B4: 4.89664	Sterimol/L: 14.6452

Surface and Volume Properties
Accessible surface: 447.688	Positive charged surface: 313.677	Negative charged surface: 134.011	Volume: 223.125
Hydrophobic surface: 383.293	Hydrophilic surface: 64.395

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

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Ions/Tautomers related molecules: no related molecules available.