MMsINC Database Search


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MMsINC code: MMs02409731

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N1CCCC(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H17N/c1-2-7-13(8-3-1)14-10-6-12-17-16-11-5-4-9-15(14)16/h1-5,7-9,11,14,17H,6,10,12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2283 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.41121	SlogP: 4.0242	Reactive groups: 0

Topological Properties
Globularity: 0.164468	Sterimol/B1: 3.39967	Sterimol/B2: 3.8659	Sterimol/B3: 4.91933
Sterimol/B4: 5.31783	Sterimol/L: 11.942

Surface and Volume Properties
Accessible surface: 445.824	Positive charged surface: 292.89	Negative charged surface: 152.934	Volume: 239.5
Hydrophobic surface: 415.017	Hydrophilic surface: 30.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.