MMsINC Database Search


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MMsINC code: MMs02673716

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1ccccc1CCNc1ccc(cc1)C

InChI:

InChI=1/C14H16N2/c1-12-5-7-14(8-6-12)16-11-9-13-4-2-3-10-15-13/h2-8,10,16H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2384 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.37941	SlogP: 3.04459	Reactive groups: 0

Topological Properties
Globularity: 0.0328132	Sterimol/B1: 2.74926	Sterimol/B2: 2.80737	Sterimol/B3: 3.27181
Sterimol/B4: 5.05263	Sterimol/L: 15.5699

Surface and Volume Properties
Accessible surface: 476.338	Positive charged surface: 311.686	Negative charged surface: 164.652	Volume: 229.625
Hydrophobic surface: 449.767	Hydrophilic surface: 26.571

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.