MMsINC Database Search


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MMsINC code: MMs00260541

Type: Neutral
Formula: C₁₂H₁₄N₂

SMILES:

[nH]1c2CCCCc2c2cc(N)ccc12

InChI:

InChI=1/C12H14N2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9124 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -2.48447	SlogP: 2.62884	Reactive groups: 0

Topological Properties
Globularity: 0.0345301	Sterimol/B1: 2.92655	Sterimol/B2: 2.97046	Sterimol/B3: 3.42515
Sterimol/B4: 4.65691	Sterimol/L: 12.4334

Surface and Volume Properties
Accessible surface: 394.453	Positive charged surface: 288.848	Negative charged surface: 99.7939	Volume: 192.5
Hydrophobic surface: 303.973	Hydrophilic surface: 90.48

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.