MMsINC Database Search


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MMsINC code: MMs02713897

Type: Neutral
Formula: C₁₅H₂₂N₂

SMILES:

n1c2c(n(CC(CC)C)c1CCC)cccc2

InChI:

InChI=1/C15H22N2/c1-4-8-15-16-13-9-6-7-10-14(13)17(15)11-12(3)5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7531 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -3.65384	SlogP: 4.30127	Reactive groups: 0

Topological Properties
Globularity: 0.117227	Sterimol/B1: 2.53028	Sterimol/B2: 2.73506	Sterimol/B3: 3.71183
Sterimol/B4: 7.91085	Sterimol/L: 12.3289

Surface and Volume Properties
Accessible surface: 480.267	Positive charged surface: 320.745	Negative charged surface: 159.522	Volume: 257.5
Hydrophobic surface: 394.725	Hydrophilic surface: 85.542

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.