MMsINC Database Search


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MMsINC code: MMs02874203

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

N#Cc1ccccc1-c1ccc(cc1)CCCC

InChI:

InChI=1/C17H17N/c1-2-3-6-14-9-11-15(12-10-14)17-8-5-4-7-16(17)13-18/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)=53.2301 kcal/mol

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

Topological Properties
Globularity: 0.050165	Sterimol/B1: 2.51838	Sterimol/B2: 3.40605	Sterimol/B3: 4.41412
Sterimol/B4: 6.01862	Sterimol/L: 16.5309

Surface and Volume Properties
Accessible surface: 503.329	Positive charged surface: 299.241	Negative charged surface: 200.566	Volume: 261.25
Hydrophobic surface: 418.247	Hydrophilic surface: 85.082

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.