MMsINC Database Search


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MMsINC code: MMs02313157

Type: Neutral
Formula: C₁₁H₁₈N+

SMILES:

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

InChI:

InChI=1/C11H17N/c1-11(2,9-12-3)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2431 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -1.566	SlogP: 1.1574	Reactive groups: 0

Topological Properties
Globularity: 0.120143	Sterimol/B1: 2.2979	Sterimol/B2: 2.39727	Sterimol/B3: 4.92001
Sterimol/B4: 5.84382	Sterimol/L: 12.6049

Surface and Volume Properties
Accessible surface: 394.012	Positive charged surface: 287.876	Negative charged surface: 106.135	Volume: 197.5
Hydrophobic surface: 321.017	Hydrophilic surface: 72.995

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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Ions/Tautomers related molecules

MMs02313158
NCID-ZINC01678372