MMsINC Database Search


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MMsINC code: MMs03048440

Type: Neutral
Formula: C₁₆H₂₅N

SMILES:

N1c2c(CC1C(C)(C)C)cc(cc2)CCCC

InChI:

InChI=1/C16H25N/c1-5-6-7-12-8-9-14-13(10-12)11-15(17-14)16(2,3)4/h8-10,15,17H,5-7,11H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0375 kcal/mol

Physical Properties
Molecular Weight: 231.383 g/mol	logS: -4.31731	SlogP: 4.41184	Reactive groups: 0

Topological Properties
Globularity: 0.0873105	Sterimol/B1: 2.42984	Sterimol/B2: 2.54303	Sterimol/B3: 4.88339
Sterimol/B4: 5.99797	Sterimol/L: 15.4136

Surface and Volume Properties
Accessible surface: 506.581	Positive charged surface: 364.07	Negative charged surface: 142.512	Volume: 267.5
Hydrophobic surface: 414.176	Hydrophilic surface: 92.405

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.