MMsINC Database Search


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MMsINC code: MMs02278355

Type: Neutral
Formula: C₁₆H₂₆N+

SMILES:

[NH2+](Cc1ccccc1)C(CC1CCCCC1)C

InChI:

InChI=1/C16H25N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h3,6-7,10-11,14-15,17H,2,4-5,8-9,12-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9868 kcal/mol

Physical Properties
Molecular Weight: 232.391 g/mol	logS: -4.43124	SlogP: 3.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0821398	Sterimol/B1: 2.04948	Sterimol/B2: 3.69957	Sterimol/B3: 3.94175
Sterimol/B4: 6.40078	Sterimol/L: 16.4363

Surface and Volume Properties
Accessible surface: 516.721	Positive charged surface: 384.536	Negative charged surface: 132.185	Volume: 271.875
Hydrophobic surface: 477.897	Hydrophilic surface: 38.824

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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Ions/Tautomers related molecules

MMs02278356
NCID-ZINC01634309