MMsINC Database Search


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MMsINC code: MMs02792326

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

N#Cc1cc(ccc1)-c1ccc(cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0589 kcal/mol

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

Topological Properties
Globularity: 0.0253997	Sterimol/B1: 2.46619	Sterimol/B2: 3.26209	Sterimol/B3: 4.20201
Sterimol/B4: 4.73778	Sterimol/L: 15.3627

Surface and Volume Properties
Accessible surface: 478.527	Positive charged surface: 259.331	Negative charged surface: 208.839	Volume: 241.625
Hydrophobic surface: 375.584	Hydrophilic surface: 102.943

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.