MMsINC Database Search


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MMsINC code: MMs03263056

Type: Neutral
Formula: C₁₃H₂₅N

SMILES:

N(CCCCC)C\C=C\CCCC=C

InChI:

InChI=1/C13H25N/c1-3-5-7-8-9-11-13-14-12-10-6-4-2/h3,9,11,14H,1,4-8,10,12-13H2,2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.33746 kcal/mol

Physical Properties
Molecular Weight: 195.35 g/mol	logS: -3.45181	SlogP: 3.6787	Reactive groups: 0

Topological Properties
Globularity: 0.0290434	Sterimol/B1: 2.73828	Sterimol/B2: 3.05734	Sterimol/B3: 3.29371
Sterimol/B4: 5.1615	Sterimol/L: 18.761

Surface and Volume Properties
Accessible surface: 531.685	Positive charged surface: 402.23	Negative charged surface: 129.455	Volume: 246.75
Hydrophobic surface: 410.541	Hydrophilic surface: 121.144

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

MMs03263057
PUBCHEM-ZINC05418646