MMsINC Database Search


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MMsINC code: MMs02215386

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccccc1CCNc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3979 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -1.90549	SlogP: 2.73617	Reactive groups: 0

Topological Properties
Globularity: 0.0380148	Sterimol/B1: 2.64803	Sterimol/B2: 3.23744	Sterimol/B3: 3.23954
Sterimol/B4: 4.52643	Sterimol/L: 14.5114

Surface and Volume Properties
Accessible surface: 446.303	Positive charged surface: 285.613	Negative charged surface: 160.691	Volume: 212.75
Hydrophobic surface: 420.99	Hydrophilic surface: 25.313

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.