MMsINC Database Search


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MMsINC code: MMs03924363

Type: Ionized
Formula: C₂₀H₄₀N+

SMILES:

[NH2+](CCCCC1CCCCC1)CCCCC1CCCCC1

InChI:

InChI=1/C20H39N/c1-3-11-19(12-4-1)15-7-9-17-21-18-10-8-16-20-13-5-2-6-14-20/h19-21H,1-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.334 kcal/mol

Physical Properties
Molecular Weight: 294.547 g/mol	logS: -7.40005	SlogP: 5.051	Reactive groups: 0

Topological Properties
Globularity: 0.0204349	Sterimol/B1: 2.79514	Sterimol/B2: 3.2126	Sterimol/B3: 3.65247
Sterimol/B4: 3.75092	Sterimol/L: 23.1297

Surface and Volume Properties
Accessible surface: 672.6	Positive charged surface: 594.639	Negative charged surface: 77.961	Volume: 356.625
Hydrophobic surface: 639.843	Hydrophilic surface: 32.757

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03924362
SIAL-ZINC04582497