MMsINC Database Search


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MMsINC code: MMs02179027

Type: Neutral
Formula: C₁₇H₂₇N

SMILES:

N(CCC(CCCC(C)=C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H27N/c1-14(2)6-5-7-15(3)12-13-18-17-10-8-16(4)9-11-17/h8-11,15,18H,1,5-7,12-13H2,2-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8819 kcal/mol

Physical Properties
Molecular Weight: 245.41 g/mol	logS: -5.25336	SlogP: 5.17952	Reactive groups: 0

Topological Properties
Globularity: 0.0348499	Sterimol/B1: 2.83498	Sterimol/B2: 3.56776	Sterimol/B3: 3.95273
Sterimol/B4: 4.91782	Sterimol/L: 19.1966

Surface and Volume Properties
Accessible surface: 571.208	Positive charged surface: 382.238	Negative charged surface: 188.971	Volume: 293.75
Hydrophobic surface: 496.402	Hydrophilic surface: 74.806

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.