MMsINC Database Search


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MMsINC code: MMs02252851

Type: Neutral
Formula: C₁₃H₁₆N₂

SMILES:

n1c2c(ccc1)c(NCCCC)ccc2

InChI:

InChI=1/C13H16N2/c1-2-3-9-14-12-7-4-8-13-11(12)6-5-10-15-13/h4-8,10,14H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6311 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -2.81408	SlogP: 3.4468	Reactive groups: 0

Topological Properties
Globularity: 0.0178682	Sterimol/B1: 2.37873	Sterimol/B2: 2.37946	Sterimol/B3: 4.16833
Sterimol/B4: 5.76493	Sterimol/L: 14.6322

Surface and Volume Properties
Accessible surface: 442.416	Positive charged surface: 301.755	Negative charged surface: 135.376	Volume: 216.5
Hydrophobic surface: 386.877	Hydrophilic surface: 55.539

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.