MMsINC Database Search


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MMsINC code: MMs03256678

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

n1c2CC(CCc2cc2c1cccc2)C

InChI:

InChI=1/C14H15N/c1-10-6-7-12-9-11-4-2-3-5-13(11)15-14(12)8-10/h2-5,9-10H,6-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8543 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.57745	SlogP: 3.35954	Reactive groups: 0

Topological Properties
Globularity: 0.0325582	Sterimol/B1: 2.8107	Sterimol/B2: 3.08042	Sterimol/B3: 3.28819
Sterimol/B4: 5.01818	Sterimol/L: 13.4341

Surface and Volume Properties
Accessible surface: 413.053	Positive charged surface: 274.627	Negative charged surface: 133.544	Volume: 209.625
Hydrophobic surface: 376.784	Hydrophilic surface: 36.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.