MMsINC Database Search


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MMsINC code: MMs03157645

Type: Ionized
Formula: C₁₂H₁₈N+

SMILES:

[NH+]1(CCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C12H17N/c1-11-4-6-12(7-5-11)10-13-8-2-3-9-13/h4-7H,2-3,8-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6607 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.25824	SlogP: 1.44012	Reactive groups: 0

Topological Properties
Globularity: 0.0960641	Sterimol/B1: 2.52654	Sterimol/B2: 3.22917	Sterimol/B3: 4.00665
Sterimol/B4: 4.02151	Sterimol/L: 13.4459

Surface and Volume Properties
Accessible surface: 419.246	Positive charged surface: 312.48	Negative charged surface: 106.767	Volume: 203
Hydrophobic surface: 394.216	Hydrophilic surface: 25.03

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:

MMs03157644
PUBCHEM-ZINC04690951