MMsINC Database Search


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MMsINC code: MMs02613747

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1n(cc(c1)-c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C17H16N2/c1-14-7-9-16(10-8-14)17-11-18-19(13-17)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6376 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.38313	SlogP: 4.17322	Reactive groups: 0

Topological Properties
Globularity: 0.0630675	Sterimol/B1: 3.19502	Sterimol/B2: 3.32462	Sterimol/B3: 4.39775
Sterimol/B4: 4.54471	Sterimol/L: 16.2587

Surface and Volume Properties
Accessible surface: 511.782	Positive charged surface: 305.455	Negative charged surface: 206.327	Volume: 264.625
Hydrophobic surface: 478.709	Hydrophilic surface: 33.073

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.