MMsINC Database Search


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MMsINC code: MMs02857978

Type: Ionized
Formula: C₁₃H₂₂N+

SMILES:

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

InChI:

InChI=1/C13H21N/c1-10(2)13(14-11(3)4)12-8-6-5-7-9-12/h5-11,13-14H,1-4H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7538 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -2.48616	SlogP: 2.451	Reactive groups: 0

Topological Properties
Globularity: 0.376365	Sterimol/B1: 2.53223	Sterimol/B2: 2.54691	Sterimol/B3: 5.06394
Sterimol/B4: 7.29914	Sterimol/L: 10.3395

Surface and Volume Properties
Accessible surface: 441.001	Positive charged surface: 306.839	Negative charged surface: 134.162	Volume: 232.5
Hydrophobic surface: 361.397	Hydrophilic surface: 79.604

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:

MMs02857977
PUBCHEM-ZINC02027705