MMsINC Database Search


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MMsINC code: MMs02910104

Type: Neutral
Formula: C₁₅H₂₂N₂

SMILES:

n1c2c(n(C(CC)C)c1CCCC)cccc2

InChI:

InChI=1/C15H22N2/c1-4-6-11-15-16-13-9-7-8-10-14(13)17(15)12(3)5-2/h7-10,12H,4-6,11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9413 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -3.77928	SlogP: 4.44537	Reactive groups: 0

Topological Properties
Globularity: 0.13005	Sterimol/B1: 2.34494	Sterimol/B2: 4.73688	Sterimol/B3: 4.91266
Sterimol/B4: 6.17176	Sterimol/L: 13.9951

Surface and Volume Properties
Accessible surface: 487.145	Positive charged surface: 327.49	Negative charged surface: 159.655	Volume: 262.125
Hydrophobic surface: 399.77	Hydrophilic surface: 87.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.