MMsINC Database Search


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MMsINC code: MMs03462834

Type: Ionized
Formula: C₁₃H₂₂N+

SMILES:

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

InChI:

InChI=1/C13H21N/c1-12(2)7-6-10-14-11-13-8-4-3-5-9-13/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0491 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -3.17563	SlogP: 2.4526	Reactive groups: 0

Topological Properties
Globularity: 0.0630972	Sterimol/B1: 2.90858	Sterimol/B2: 3.41286	Sterimol/B3: 3.58769
Sterimol/B4: 4.21986	Sterimol/L: 15.8615

Surface and Volume Properties
Accessible surface: 481.932	Positive charged surface: 351.895	Negative charged surface: 130.037	Volume: 233.25
Hydrophobic surface: 414.301	Hydrophilic surface: 67.631

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03462833
PUBCHEM-ZINC05962579