MMsINC Database Search


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MMsINC code: MMs03852211

Type: Neutral
Formula: C₁₄H₂₃N₃

SMILES:

N(=C(/NCCCCCC)\N)/Cc1ccccc1

InChI:

InChI=1/C14H23N3/c1-2-3-4-8-11-16-14(15)17-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3,(H3,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.26218 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -3.64763	SlogP: 2.9376	Reactive groups: 0

Topological Properties
Globularity: 0.0520953	Sterimol/B1: 3.13451	Sterimol/B2: 3.5424	Sterimol/B3: 4.05086
Sterimol/B4: 4.80348	Sterimol/L: 17.9828

Surface and Volume Properties
Accessible surface: 537.62	Positive charged surface: 390.314	Negative charged surface: 147.305	Volume: 262.25
Hydrophobic surface: 422.061	Hydrophilic surface: 115.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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.