MMsINC Database Search


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MMsINC code: MMs03048076

Type: Neutral
Formula: C₁₅H₂₃N

SMILES:

N1c2c(CC1C(C)(C)C)cccc2C(C)C

InChI:

InChI=1/C15H23N/c1-10(2)12-8-6-7-11-9-13(15(3,4)5)16-14(11)12/h6-8,10,13,16H,9H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.545 kcal/mol

Physical Properties
Molecular Weight: 217.356 g/mol	logS: -3.48864	SlogP: 4.19267	Reactive groups: 0

Topological Properties
Globularity: 0.128576	Sterimol/B1: 2.34504	Sterimol/B2: 2.55663	Sterimol/B3: 4.89129
Sterimol/B4: 6.67422	Sterimol/L: 12.2995

Surface and Volume Properties
Accessible surface: 464.013	Positive charged surface: 317.82	Negative charged surface: 146.193	Volume: 250.5
Hydrophobic surface: 368.668	Hydrophilic surface: 95.345

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.