MMsINC Database Search


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MMsINC code: MMs00012110

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1(c2c(cc(N)cc2)c2c1cccc2)CC

InChI:

InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7223 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -3.46356	SlogP: 3.663	Reactive groups: 0

Topological Properties
Globularity: 0.0425633	Sterimol/B1: 2.05178	Sterimol/B2: 2.46846	Sterimol/B3: 3.40982
Sterimol/B4: 8.26076	Sterimol/L: 12.3507

Surface and Volume Properties
Accessible surface: 428.297	Positive charged surface: 256.597	Negative charged surface: 160.048	Volume: 218
Hydrophobic surface: 344.488	Hydrophilic surface: 83.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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.