MMsINC Database Search


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MMsINC code: MMs00687509

Type: Tautomer
Formula: C₁₆H₁₇N

SMILES:

N1CC(c2c(CC1)cccc2)c1ccccc1

InChI:

InChI=1/C16H17N/c1-2-6-13(7-3-1)16-12-17-11-10-14-8-4-5-9-15(14)16/h1-9,16-17H,10-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1301 kcal/mol

Physical Properties
Molecular Weight: 223.319 g/mol	logS: -3.01318	SlogP: 2.96417	Reactive groups: 0

Topological Properties
Globularity: 0.163397	Sterimol/B1: 3.41171	Sterimol/B2: 3.89346	Sterimol/B3: 4.91558
Sterimol/B4: 5.05936	Sterimol/L: 12.0101

Surface and Volume Properties
Accessible surface: 438.236	Positive charged surface: 280.546	Negative charged surface: 157.691	Volume: 238.375
Hydrophobic surface: 408.516	Hydrophilic surface: 29.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00687508
CHEMBRIDGE-ZINC01204908