MMsINC Database Search


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MMsINC code: MMs02269873

Type: Tautomer
Formula: C₁₃H₂₀N₂

SMILES:

N(CCN1CCCc2c1cccc2)(C)C

InChI:

InChI=1/C13H20N2/c1-14(2)10-11-15-9-5-7-12-6-3-4-8-13(12)15/h3-4,6,8H,5,7,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3265 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.59582	SlogP: 2.00077	Reactive groups: 0

Topological Properties
Globularity: 0.0848533	Sterimol/B1: 1.969	Sterimol/B2: 4.37189	Sterimol/B3: 4.64403
Sterimol/B4: 5.63646	Sterimol/L: 13.098

Surface and Volume Properties
Accessible surface: 445.386	Positive charged surface: 354.51	Negative charged surface: 90.8765	Volume: 228.375
Hydrophobic surface: 434.052	Hydrophilic surface: 11.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02269872
NCID-ZINC01622061