MMsINC Database Search


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MMsINC code: MMs03255261

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1ccn(c1-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C16H14N2/c1-13-7-9-15(10-8-13)18-12-11-17-16(18)14-5-3-2-4-6-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8377 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.86655	SlogP: 3.84772	Reactive groups: 0

Topological Properties
Globularity: 0.0830267	Sterimol/B1: 3.13026	Sterimol/B2: 3.23761	Sterimol/B3: 4.14408
Sterimol/B4: 7.12074	Sterimol/L: 12.763

Surface and Volume Properties
Accessible surface: 458.901	Positive charged surface: 282.089	Negative charged surface: 176.812	Volume: 246.25
Hydrophobic surface: 430.884	Hydrophilic surface: 28.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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.