MMsINC Database Search


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MMsINC code: MMs02819550

Type: Neutral
Formula: C₁₂H₁₄N₂

SMILES:

n1ccn(C(C)c2ccccc2)c1C

InChI:

InChI=1/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5814 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -1.97051	SlogP: 2.89632	Reactive groups: 0

Topological Properties
Globularity: 0.262302	Sterimol/B1: 2.25859	Sterimol/B2: 2.57978	Sterimol/B3: 5.0177
Sterimol/B4: 5.99962	Sterimol/L: 11.4334

Surface and Volume Properties
Accessible surface: 402.274	Positive charged surface: 257.243	Negative charged surface: 145.031	Volume: 201
Hydrophobic surface: 353.721	Hydrophilic surface: 48.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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.