MMsINC Database Search


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MMsINC code: MMs02853628

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

N(N)C(CCCCc1ccccc1)C

InChI:

InChI=1/C12H20N2/c1-11(14-13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11,14H,5-7,10,13H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0442 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -2.65062	SlogP: 2.25117	Reactive groups: 0

Topological Properties
Globularity: 0.067236	Sterimol/B1: 2.2833	Sterimol/B2: 2.64794	Sterimol/B3: 4.15549
Sterimol/B4: 4.92347	Sterimol/L: 14.7488

Surface and Volume Properties
Accessible surface: 458.516	Positive charged surface: 315.982	Negative charged surface: 142.535	Volume: 219.875
Hydrophobic surface: 358.606	Hydrophilic surface: 99.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.