MMsINC Database Search


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MMsINC code: MMs00366813

Type: Neutral
Formula: C₁₆H₂₃N

SMILES:

N1C2C(CCC(C2)C)C(c2c1cccc2)(C)C

InChI:

InChI=1/C16H23N/c1-11-8-9-13-15(10-11)17-14-7-5-4-6-12(14)16(13,2)3/h4-7,11,13,15,17H,8-10H2,1-3H3/t11-,13+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2684 kcal/mol

Physical Properties
Molecular Weight: 229.367 g/mol	logS: -4.25657	SlogP: 4.1945	Reactive groups: 0

Topological Properties
Globularity: 0.153178	Sterimol/B1: 2.26877	Sterimol/B2: 4.03692	Sterimol/B3: 4.751
Sterimol/B4: 5.06681	Sterimol/L: 12.4753

Surface and Volume Properties
Accessible surface: 434.778	Positive charged surface: 301.507	Negative charged surface: 133.271	Volume: 252.875
Hydrophobic surface: 367.886	Hydrophilic surface: 66.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.