MMsINC Database Search


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MMsINC code: MMs00623463

Type: Tautomer
Formula: C₁₅H₂₀N₂

SMILES:

n1c2c(n(c1)CCC1CCCCC1)cccc2

InChI:

InChI=1/C15H20N2/c1-2-6-13(7-3-1)10-11-17-12-16-14-8-4-5-9-15(14)17/h4-5,8-9,12-13H,1-3,6-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2653 kcal/mol

Physical Properties
Molecular Weight: 228.339 g/mol	logS: -4.70163	SlogP: 4.2731	Reactive groups: 0

Topological Properties
Globularity: 0.0797991	Sterimol/B1: 2.905	Sterimol/B2: 3.22227	Sterimol/B3: 3.7526
Sterimol/B4: 6.04795	Sterimol/L: 14.4013

Surface and Volume Properties
Accessible surface: 470.978	Positive charged surface: 336.476	Negative charged surface: 134.503	Volume: 247.125
Hydrophobic surface: 441.583	Hydrophilic surface: 29.395

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

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Parent related molecule:

MMs00623462
CHEMBRIDGE-ZINC00462495