MMsINC Database Search


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MMsINC code: MMs03188901

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

N=C(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C15H15N/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1412 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.78139	SlogP: 3.49151	Reactive groups: 1

Topological Properties
Globularity: 0.137336	Sterimol/B1: 2.19193	Sterimol/B2: 3.61792	Sterimol/B3: 3.62212
Sterimol/B4: 4.9053	Sterimol/L: 13.7141

Surface and Volume Properties
Accessible surface: 456.291	Positive charged surface: 277.566	Negative charged surface: 178.725	Volume: 230.125
Hydrophobic surface: 432.693	Hydrophilic surface: 23.598

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.