MMsINC Database Search


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MMsINC code: MMs02207451

Type: Neutral
Formula: C₁₅H₂₈N+

SMILES:

[NH2+](C1CCCCC1CC=C)C1CCCCC1

InChI:

InChI=1/C15H27N/c1-2-8-13-9-6-7-12-15(13)16-14-10-4-3-5-11-14/h2,13-16H,1,3-12H2/p+1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5509 kcal/mol

Physical Properties
Molecular Weight: 222.396 g/mol	logS: -3.15498	SlogP: 3.0174	Reactive groups: 0

Topological Properties
Globularity: 0.156924	Sterimol/B1: 2.097	Sterimol/B2: 3.2087	Sterimol/B3: 4.06062
Sterimol/B4: 7.89829	Sterimol/L: 13.9098

Surface and Volume Properties
Accessible surface: 489.481	Positive charged surface: 387.1	Negative charged surface: 102.381	Volume: 265.125
Hydrophobic surface: 442.204	Hydrophilic surface: 47.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs02207452
NANOSIN-ZINC04428139