MMsINC Database Search


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MMsINC code: MMs02759794

Type: Neutral
Formula: C₁₇H₂₇N

SMILES:

N1(CC(CC(C1)C)C)c1ccccc1C(C)(C)C

InChI:

InChI=1/C17H27N/c1-13-10-14(2)12-18(11-13)16-9-7-6-8-15(16)17(3,4)5/h6-9,13-14H,10-12H2,1-5H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.416 kcal/mol

Physical Properties
Molecular Weight: 245.41 g/mol	logS: -4.17611	SlogP: 4.4664	Reactive groups: 0

Topological Properties
Globularity: 0.268113	Sterimol/B1: 2.51925	Sterimol/B2: 2.8572	Sterimol/B3: 5.49815
Sterimol/B4: 7.5024	Sterimol/L: 11.6387

Surface and Volume Properties
Accessible surface: 469.418	Positive charged surface: 338.16	Negative charged surface: 131.258	Volume: 280.5
Hydrophobic surface: 396.078	Hydrophilic surface: 73.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.