MMsINC Database Search


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MMsINC code: MMs02791859

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

N#Cc1ccc(cc1)-c1cc(ccc1)CCC

InChI:

InChI=1/C16H15N/c1-2-4-13-5-3-6-16(11-13)15-9-7-14(12-17)8-10-15/h3,5-11H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0753 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -5.66655	SlogP: 4.17775	Reactive groups: 0

Topological Properties
Globularity: 0.0278156	Sterimol/B1: 2.4336	Sterimol/B2: 2.70733	Sterimol/B3: 3.1613
Sterimol/B4: 6.91211	Sterimol/L: 15.7674

Surface and Volume Properties
Accessible surface: 473.485	Positive charged surface: 253.69	Negative charged surface: 209.174	Volume: 241.875
Hydrophobic surface: 371.239	Hydrophilic surface: 102.246

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.