MMsINC Database Search


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MMsINC code: MMs02850214

Type: Ionized
Formula: C₁₅H₂₇N₂O+

SMILES:

O(CCc1ccc(N)cc1)CCC[NH+](CC)CC

InChI:

InChI=1/C15H26N2O/c1-3-17(4-2)11-5-12-18-13-10-14-6-8-15(16)9-7-14/h6-9H,3-5,10-13,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0073 kcal/mol

Physical Properties
Molecular Weight: 251.394 g/mol	logS: -2.01312	SlogP: 1.14267	Reactive groups: 0

Topological Properties
Globularity: 0.0349618	Sterimol/B1: 2.1731	Sterimol/B2: 3.33976	Sterimol/B3: 3.39894
Sterimol/B4: 6.70862	Sterimol/L: 18.2039

Surface and Volume Properties
Accessible surface: 578.917	Positive charged surface: 443.417	Negative charged surface: 135.5	Volume: 288.5
Hydrophobic surface: 451.556	Hydrophilic surface: 127.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02850213
PUBCHEM-ZINC02012777