MMsINC Database Search


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MMsINC code: MMs00699165

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

N=1c2c(CCCC=1NCCCC)cccc2

InChI:

InChI=1/C14H20N2/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)16-14/h4-5,7,9H,2-3,6,8,10-11H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1092 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -2.9935	SlogP: 3.44257	Reactive groups: 0

Topological Properties
Globularity: 0.0292716	Sterimol/B1: 2.83918	Sterimol/B2: 2.92124	Sterimol/B3: 4.94267
Sterimol/B4: 5.20072	Sterimol/L: 14.635

Surface and Volume Properties
Accessible surface: 480.106	Positive charged surface: 346.321	Negative charged surface: 133.785	Volume: 238.875
Hydrophobic surface: 431.523	Hydrophilic surface: 48.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.