MMsINC Database Search


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MMsINC code: MMs03466032

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N1(CC=CCC1Cc1ccccc1)C

InChI:

InChI=1/C13H17N/c1-14-10-6-5-9-13(14)11-12-7-3-2-4-8-12/h2-8,13H,9-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2674 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -1.85438	SlogP: 2.48937	Reactive groups: 0

Topological Properties
Globularity: 0.136104	Sterimol/B1: 1.969	Sterimol/B2: 2.87735	Sterimol/B3: 3.96942
Sterimol/B4: 6.6387	Sterimol/L: 12.273

Surface and Volume Properties
Accessible surface: 408.316	Positive charged surface: 285.491	Negative charged surface: 122.826	Volume: 209.125
Hydrophobic surface: 366.175	Hydrophilic surface: 42.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs03466033
PUBCHEM-ZINC05966220