MMsINC Database Search


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MMsINC code: MMs02417214

Type: Neutral
Formula: C₁₀H₁₄N₂

SMILES:

[nH]1cccc1C1=NCCCCC1

InChI:

InChI=1/C10H14N2/c1-2-5-9(11-7-3-1)10-6-4-8-12-10/h4,6,8,12H,1-3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8623 kcal/mol

Physical Properties
Molecular Weight: 162.236 g/mol	logS: -1.01677	SlogP: 2.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0754219	Sterimol/B1: 3.05979	Sterimol/B2: 3.11373	Sterimol/B3: 3.34282
Sterimol/B4: 4.2898	Sterimol/L: 11.5899

Surface and Volume Properties
Accessible surface: 366.604	Positive charged surface: 249.306	Negative charged surface: 117.297	Volume: 174
Hydrophobic surface: 305.977	Hydrophilic surface: 60.627

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.