MMsINC Database Search


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MMsINC code: MMs02445263

Type: Tautomer
Formula: C₁₂H₁₈N₂

SMILES:

NCCN1c2c(CCC1C)cccc2

InChI:

InChI=1/C12H18N2/c1-10-6-7-11-4-2-3-5-12(11)14(10)9-8-13/h2-5,10H,6-9,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5005 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.7165	SlogP: 1.78637	Reactive groups: 0

Topological Properties
Globularity: 0.174693	Sterimol/B1: 2.52814	Sterimol/B2: 3.17424	Sterimol/B3: 3.62374
Sterimol/B4: 6.48036	Sterimol/L: 10.5468

Surface and Volume Properties
Accessible surface: 399.426	Positive charged surface: 289.566	Negative charged surface: 109.86	Volume: 206.375
Hydrophobic surface: 304.689	Hydrophilic surface: 94.737

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:

MMs02445262
NCID-ZINC05160361