MMsINC Database Search


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MMsINC code: MMs02874704

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

N#Cc1ccc(cc1)-c1ccccc1CCCC

InChI:

InChI=1/C17H17N/c1-2-3-6-15-7-4-5-8-17(15)16-11-9-14(13-18)10-12-16/h4-5,7-12H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3795 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -6.18177	SlogP: 4.56785	Reactive groups: 0

Topological Properties
Globularity: 0.197199	Sterimol/B1: 2.27431	Sterimol/B2: 2.54826	Sterimol/B3: 4.67111
Sterimol/B4: 8.16045	Sterimol/L: 13.8483

Surface and Volume Properties
Accessible surface: 489.52	Positive charged surface: 290.127	Negative charged surface: 196.502	Volume: 258.5
Hydrophobic surface: 388.699	Hydrophilic surface: 100.821

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.