MMsINC Database Search


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MMsINC code: MMs03012108

Type: Neutral
Formula: C₁₇H₁₅N

SMILES:

n1c2c(cccc2)c(C)c(C)c1-c1ccccc1

InChI:

InChI=1/C17H15N/c1-12-13(2)17(14-8-4-3-5-9-14)18-16-11-7-6-10-15(12)16/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3295 kcal/mol

Physical Properties
Molecular Weight: 233.314 g/mol	logS: -5.00299	SlogP: 4.51864	Reactive groups: 0

Topological Properties
Globularity: 0.0428549	Sterimol/B1: 2.22929	Sterimol/B2: 2.54372	Sterimol/B3: 3.18843
Sterimol/B4: 7.38156	Sterimol/L: 14.2126

Surface and Volume Properties
Accessible surface: 457.038	Positive charged surface: 253.83	Negative charged surface: 196.057	Volume: 246
Hydrophobic surface: 438.315	Hydrophilic surface: 18.723

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.