MMsINC Database Search


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MMsINC code: MMs00140395

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1cc(ccc1)C(Nc1ccccc1)C

InChI:

InChI=1/C13H14N2/c1-11(12-6-5-9-14-10-12)15-13-7-3-2-4-8-13/h2-11,15H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5984 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.01831	SlogP: 3.3502	Reactive groups: 0

Topological Properties
Globularity: 0.0983835	Sterimol/B1: 2.22806	Sterimol/B2: 2.42532	Sterimol/B3: 4.83711
Sterimol/B4: 5.11469	Sterimol/L: 13.8673

Surface and Volume Properties
Accessible surface: 422.945	Positive charged surface: 267.434	Negative charged surface: 155.511	Volume: 212.125
Hydrophobic surface: 377.339	Hydrophilic surface: 45.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.