MMsINC Database Search


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MMsINC code: MMs03416488

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccccc1\C=C\C1N(C=CC=C1)C

InChI:

InChI=1/C13H14N2/c1-15-11-5-3-7-13(15)9-8-12-6-2-4-10-14-12/h2-11,13H,1H3/b9-8+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6831 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -1.58416	SlogP: 2.4787	Reactive groups: 0

Topological Properties
Globularity: 0.127309	Sterimol/B1: 2.05343	Sterimol/B2: 2.73358	Sterimol/B3: 5.11163
Sterimol/B4: 5.91404	Sterimol/L: 12.4372

Surface and Volume Properties
Accessible surface: 440.29	Positive charged surface: 304.034	Negative charged surface: 136.255	Volume: 215.75
Hydrophobic surface: 410.266	Hydrophilic surface: 30.024

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.