MMsINC Database Search


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MMsINC code: MMs00510737

Type: Neutral
Formula: C₁₆H₁₉N

SMILES:

n1cc(C)c(cc1C)Cc1ccc(cc1C)C

InChI:

InChI=1/C16H19N/c1-11-5-6-15(12(2)7-11)9-16-8-14(4)17-10-13(16)3/h5-8,10H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3614 kcal/mol

Physical Properties
Molecular Weight: 225.335 g/mol	logS: -3.66482	SlogP: 3.90605	Reactive groups: 0

Topological Properties
Globularity: 0.2347	Sterimol/B1: 2.1893	Sterimol/B2: 4.10454	Sterimol/B3: 4.46796
Sterimol/B4: 6.44203	Sterimol/L: 13.4521

Surface and Volume Properties
Accessible surface: 475.478	Positive charged surface: 319.352	Negative charged surface: 156.126	Volume: 250.25
Hydrophobic surface: 462.626	Hydrophilic surface: 12.852

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.