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MMsINC code: MMs02851194

Type: Neutral
Formula: C₁₆H₁₇N

SMILES:

N1(CCc2c(C1)cccc2-c1ccccc1)C

InChI:

InChI=1/C16H17N/c1-17-11-10-16-14(12-17)8-5-9-15(16)13-6-3-2-4-7-13/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6808 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.86658	SlogP: 3.60787	Reactive groups: 0

Topological Properties
Globularity: 0.0791082	Sterimol/B1: 2.55513	Sterimol/B2: 3.16659	Sterimol/B3: 3.1855
Sterimol/B4: 7.26867	Sterimol/L: 13.1741

Surface and Volume Properties
Accessible surface: 450.115	Positive charged surface: 314.702	Negative charged surface: 132.112	Volume: 242.5
Hydrophobic surface: 443.351	Hydrophilic surface: 6.764

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

MMs02851195
PUBCHEM-ZINC02014648