MMsINC Database Search


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MMsINC code: MMs03217672

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1c2CCc3nc(CCc1ccc2)ccc3

InChI:

InChI=1/C14H14N2/c1-3-11-7-9-13-5-2-6-14(16-13)10-8-12(4-1)15-11/h1-6H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8792 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -1.56358	SlogP: 2.36028	Reactive groups: 0

Topological Properties
Globularity: 0.0936195	Sterimol/B1: 2.77962	Sterimol/B2: 3.25662	Sterimol/B3: 4.71129
Sterimol/B4: 4.8475	Sterimol/L: 11.7287

Surface and Volume Properties
Accessible surface: 401.807	Positive charged surface: 261.533	Negative charged surface: 140.274	Volume: 215.25
Hydrophobic surface: 394.12	Hydrophilic surface: 7.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.