MMsINC Database Search


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MMsINC code: MMs02861804

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

N1CCN=C1Cc1cc(ccc1)C

InChI:

InChI=1/C11H14N2/c1-9-3-2-4-10(7-9)8-11-12-5-6-13-11/h2-4,7H,5-6,8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8519 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.31001	SlogP: 1.53919	Reactive groups: 0

Topological Properties
Globularity: 0.154668	Sterimol/B1: 2.38425	Sterimol/B2: 3.6507	Sterimol/B3: 3.83406
Sterimol/B4: 5.80263	Sterimol/L: 11.8099

Surface and Volume Properties
Accessible surface: 406.948	Positive charged surface: 309.482	Negative charged surface: 97.466	Volume: 187.625
Hydrophobic surface: 351.797	Hydrophilic surface: 55.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.