MMsINC Database Search


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MMsINC code: MMs02673712

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1ccccc1CCNc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2535 kcal/mol

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

Topological Properties
Globularity: 0.0321215	Sterimol/B1: 2.73766	Sterimol/B2: 2.87737	Sterimol/B3: 3.01993
Sterimol/B4: 5.21227	Sterimol/L: 15.6954

Surface and Volume Properties
Accessible surface: 476.306	Positive charged surface: 311.59	Negative charged surface: 164.717	Volume: 231
Hydrophobic surface: 450.596	Hydrophilic surface: 25.71

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.