MMsINC Database Search


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MMsINC code: MMs02857982

Type: Ionized
Formula: C₁₆H₂₆N+

SMILES:

[NH2+](C(C(C)C)c1ccccc1)C1CCCCC1

InChI:

InChI=1/C16H25N/c1-13(2)16(14-9-5-3-6-10-14)17-15-11-7-4-8-12-15/h3,5-6,9-10,13,15-17H,4,7-8,11-12H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.216 kcal/mol

Physical Properties
Molecular Weight: 232.391 g/mol	logS: -3.30288	SlogP: 3.3753	Reactive groups: 0

Topological Properties
Globularity: 0.204246	Sterimol/B1: 2.48971	Sterimol/B2: 2.74386	Sterimol/B3: 5.1452
Sterimol/B4: 6.28856	Sterimol/L: 13.983

Surface and Volume Properties
Accessible surface: 495.297	Positive charged surface: 361.128	Negative charged surface: 134.169	Volume: 273
Hydrophobic surface: 451.375	Hydrophilic surface: 43.922

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

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Parent related molecule:

MMs02857981
PUBCHEM-ZINC02027709