MMsINC Database Search


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MMsINC code: MMs03048075

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.605 kcal/mol

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

Topological Properties
Globularity: 0.128788	Sterimol/B1: 2.40012	Sterimol/B2: 2.67441	Sterimol/B3: 4.84264
Sterimol/B4: 6.58784	Sterimol/L: 12.2765

Surface and Volume Properties
Accessible surface: 464.306	Positive charged surface: 318.509	Negative charged surface: 145.797	Volume: 250.25
Hydrophobic surface: 367.271	Hydrophilic surface: 97.035

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.