MMsINC Database Search


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MMsINC code: MMs00043742

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1ccccc1CCNc1ccccc1C

InChI:

InChI=1/C14H16N2/c1-12-6-2-3-8-14(12)16-11-9-13-7-4-5-10-15-13/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)=55.3041 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.06596	SlogP: 3.04459	Reactive groups: 0

Topological Properties
Globularity: 0.0398754	Sterimol/B1: 1.98407	Sterimol/B2: 2.82831	Sterimol/B3: 3.23609
Sterimol/B4: 6.76436	Sterimol/L: 14.6469

Surface and Volume Properties
Accessible surface: 467.335	Positive charged surface: 302.358	Negative charged surface: 164.977	Volume: 230.375
Hydrophobic surface: 451.599	Hydrophilic surface: 15.736

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.