MMsINC Database Search


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MMsINC code: MMs02850182

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

n1c2c(cc(cc2)C)ccc1-c1ccccc1

InChI:

InChI=1/C16H13N/c1-12-7-9-16-14(11-12)8-10-15(17-16)13-5-3-2-4-6-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0231 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -4.84252	SlogP: 4.21022	Reactive groups: 0

Topological Properties
Globularity: 0.00389224	Sterimol/B1: 2.10216	Sterimol/B2: 2.51199	Sterimol/B3: 4.19515
Sterimol/B4: 4.30293	Sterimol/L: 15.1033

Surface and Volume Properties
Accessible surface: 455.027	Positive charged surface: 241.072	Negative charged surface: 203.334	Volume: 231.5
Hydrophobic surface: 435.328	Hydrophilic surface: 19.699

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.