MMsINC Database Search


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MMsINC code: MMs03048312

Type: Neutral
Formula: C₁₆H₂₃N

SMILES:

N1c2c(CC1C1CCCCC1)cc(cc2)CC

InChI:

InChI=1/C16H23N/c1-2-12-8-9-15-14(10-12)11-16(17-15)13-6-4-3-5-7-13/h8-10,13,16-17H,2-7,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5244 kcal/mol

Physical Properties
Molecular Weight: 229.367 g/mol	logS: -4.52872	SlogP: 4.16584	Reactive groups: 0

Topological Properties
Globularity: 0.120797	Sterimol/B1: 2.75824	Sterimol/B2: 3.75955	Sterimol/B3: 4.21628
Sterimol/B4: 5.49947	Sterimol/L: 14.3766

Surface and Volume Properties
Accessible surface: 481.694	Positive charged surface: 359.724	Negative charged surface: 121.97	Volume: 257.625
Hydrophobic surface: 441.028	Hydrophilic surface: 40.666

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