MMsINC Database Search


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MMsINC code: MMs02853236

Type: Ionized
Formula: C₁₃H₂₂N+

SMILES:

[NH+](C)(C)C1C2=C(CCCC2)C=CCC1

InChI:

InChI=1/C13H21N/c1-14(2)13-10-6-4-8-11-7-3-5-9-12(11)13/h4,8,13H,3,5-7,9-10H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1552 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -1.98396	SlogP: 1.7201	Reactive groups: 0

Topological Properties
Globularity: 0.217073	Sterimol/B1: 3.04898	Sterimol/B2: 3.76511	Sterimol/B3: 3.93749
Sterimol/B4: 5.65635	Sterimol/L: 11.3326

Surface and Volume Properties
Accessible surface: 420.017	Positive charged surface: 359.939	Negative charged surface: 60.0787	Volume: 224.875
Hydrophobic surface: 360.39	Hydrophilic surface: 59.627

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

search links for this molecule:

Parent related molecule:

MMs02853235
PUBCHEM-ZINC02017434