MMsINC Database Search


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MMsINC code: MMs02224774

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccccc1CCCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5004 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -1.24061	SlogP: 2.65184	Reactive groups: 0

Topological Properties
Globularity: 0.0860864	Sterimol/B1: 2.78469	Sterimol/B2: 3.28179	Sterimol/B3: 3.62321
Sterimol/B4: 4.17	Sterimol/L: 14.0499

Surface and Volume Properties
Accessible surface: 446.076	Positive charged surface: 305.867	Negative charged surface: 140.209	Volume: 212.875
Hydrophobic surface: 431.506	Hydrophilic surface: 14.57

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.