MMsINC Database Search


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MMsINC code: MMs00057285

Type: Neutral
Formula: C₁₂H₁₉N₂+

SMILES:

[NH3+]Cc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C12H18N2/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14/h4-7H,1-3,8-10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4588 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.70697	SlogP: 1.6852	Reactive groups: 0

Topological Properties
Globularity: 0.0651408	Sterimol/B1: 2.61748	Sterimol/B2: 2.67007	Sterimol/B3: 4.04068
Sterimol/B4: 4.70854	Sterimol/L: 13.7452

Surface and Volume Properties
Accessible surface: 433.135	Positive charged surface: 354.689	Negative charged surface: 78.4464	Volume: 214.375
Hydrophobic surface: 342.797	Hydrophilic surface: 90.338

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

MMs00057286
APOLLO-ZINC04272164