MMsINC Database Search


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MMsINC code: MMs02651712

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccccc1CNCc1ccccc1

InChI:

InChI=1/C13H14N2/c1-2-6-12(7-3-1)10-14-11-13-8-4-5-9-15-13/h1-9,14H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.346 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -1.78806	SlogP: 2.9042	Reactive groups: 0

Topological Properties
Globularity: 0.109109	Sterimol/B1: 2.11219	Sterimol/B2: 3.78466	Sterimol/B3: 3.8293
Sterimol/B4: 4.74794	Sterimol/L: 14.0013

Surface and Volume Properties
Accessible surface: 449.43	Positive charged surface: 291.62	Negative charged surface: 157.81	Volume: 212.25
Hydrophobic surface: 414.162	Hydrophilic surface: 35.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02651713
PUBCHEM-ZINC00299694