MMsINC Database Search


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MMsINC code: MMs03355571

Type: Neutral
Formula: C₁₅H₂₂N₂

SMILES:

NCCCC(C(C)C)(C#N)c1ccccc1C

InChI:

InChI=1/C15H22N2/c1-12(2)15(11-17,9-6-10-16)14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-10,16H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8011 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -3.47287	SlogP: 3.1513	Reactive groups: 0

Topological Properties
Globularity: 0.443655	Sterimol/B1: 2.52783	Sterimol/B2: 3.43185	Sterimol/B3: 6.17218
Sterimol/B4: 6.71841	Sterimol/L: 10.9138

Surface and Volume Properties
Accessible surface: 460.104	Positive charged surface: 296.69	Negative charged surface: 163.415	Volume: 253.625
Hydrophobic surface: 316.76	Hydrophilic surface: 143.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.