MMsINC Database Search


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MMsINC code: MMs03356443

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

n1(ccc(CCC)c1-c1ccccc1)C=C

InChI:

InChI=1/C15H17N/c1-3-8-13-11-12-16(4-2)15(13)14-9-6-5-7-10-14/h4-7,9-12H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9877 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -3.57118	SlogP: 4.20807	Reactive groups: 0

Topological Properties
Globularity: 0.151196	Sterimol/B1: 2.65902	Sterimol/B2: 4.17271	Sterimol/B3: 4.20831
Sterimol/B4: 7.18516	Sterimol/L: 12.5469

Surface and Volume Properties
Accessible surface: 454.648	Positive charged surface: 268.223	Negative charged surface: 186.425	Volume: 237.875
Hydrophobic surface: 371.31	Hydrophilic surface: 83.338

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

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.