MMsINC Database Search


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MMsINC code: MMs02339385

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

N(CC#Cc1ccccc1)(CC)c1ccccc1

InChI:

InChI=1/C17H17N/c1-2-18(17-13-7-4-8-14-17)15-9-12-16-10-5-3-6-11-16/h3-8,10-11,13-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7317 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -4.33564	SlogP: 3.56461	Reactive groups: 0

Topological Properties
Globularity: 0.129843	Sterimol/B1: 2.23573	Sterimol/B2: 3.65963	Sterimol/B3: 4.00765
Sterimol/B4: 8.05268	Sterimol/L: 14.0443

Surface and Volume Properties
Accessible surface: 524.033	Positive charged surface: 304.084	Negative charged surface: 219.95	Volume: 265.75
Hydrophobic surface: 475.377	Hydrophilic surface: 48.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.