MMsINC Database Search


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MMsINC code: MMs02207456

Type: Tautomer
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)=20.3375 kcal/mol

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

Topological Properties
Globularity: 0.123043	Sterimol/B1: 2.097	Sterimol/B2: 3.42133	Sterimol/B3: 3.48512
Sterimol/B4: 8.39776	Sterimol/L: 13.1948

Surface and Volume Properties
Accessible surface: 493.085	Positive charged surface: 392.643	Negative charged surface: 100.442	Volume: 265.75
Hydrophobic surface: 437.535	Hydrophilic surface: 55.55

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

search links for this molecule:

Parent related molecule:

MMs02207455
NANOSIN-ZINC04428141