MMsINC Database Search


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MMsINC code: MMs03452533

Type: Neutral
Formula: C₁₃H₁₆N₂

SMILES:

[nH]1cc(N2CCCCC2)c2c1cccc2

InChI:

InChI=1/C13H16N2/c1-4-8-15(9-5-1)13-10-14-12-7-3-2-6-11(12)13/h2-3,6-7,10,14H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3876 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -2.35634	SlogP: 3.1582	Reactive groups: 0

Topological Properties
Globularity: 0.114228	Sterimol/B1: 2.52053	Sterimol/B2: 3.56488	Sterimol/B3: 3.67538
Sterimol/B4: 6.05291	Sterimol/L: 13.0651

Surface and Volume Properties
Accessible surface: 423.28	Positive charged surface: 293.365	Negative charged surface: 126.32	Volume: 214.375
Hydrophobic surface: 369.152	Hydrophilic surface: 54.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.